4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide

C92H93N19O13 — CID 161108983

IUPAC4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
SMILESCNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4COC4)c23)cc1.COc1cc(C(=O)NC2CN(C)C2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc(-c4ccc[nH]4)cc3)c[nH]c2n1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC2CCC2)c2c(-c3ccc(-c4ccc[nH]4)cc3)c[nH]c2n1
InChIInChI=1S/C33H35N7O3.C31H30N6O4.C28H28N6O6/c1-40-18-23(19-40)36-31(41)22-13-14-27(28(16-22)42-2)37-33-38-30-29(32(39-33)43-24-6-3-4-7-24)25(17-35-30)20-9-11-21(12-10-20)26-8-5-15-34-26;1-39-26-14-20(29(38)34-21-16-40-17-21)11-12-25(26)35-31-36-28-27(30(37-31)41-22-4-2-5-22)23(15-33-28)18-7-9-19(10-8-18)24-6-3-13-32-24;1-29-25(35)16-5-3-15(4-6-16)20-10-30-24-23(20)27(40-19-13-39-14-19)34-28(33-24)32-21-8-7-17(9-22(21)37-2)26(36)31-18-11-38-12-18/h5,8-17,23-24,34H,3-4,6-7,18-19H2,1-2H3,(H,36,41)(H2,35,37,38,39);3,6-15,21-22,32H,2,4-5,16-17H2,1H3,(H,34,38)(H2,33,35,36,37);3-10,18-19H,11-14H2,1-2H3,(H,29,35)(H,31,36)(H2,30,32,33,34)
InChIKeyUJLFMRWVPPOFMD-UHFFFAOYSA-N
MW1672.88 g/mol
LogP13.81
Rot. Bonds27

About 4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide

4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide (PubChem CID 161108983) has the molecular formula C92H93N19O13 and a molecular weight of 1672.88 g/mol. Its IUPAC name is 4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
PubChem CID161108983
Molecular FormulaC92H93N19O13
Molecular Weight1672.88 g/mol
Exact Mass1671.72
IUPAC Name4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
SMILESCNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4COC4)c23)cc1.COc1cc(C(=O)NC2CN(C)C2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc(-c4ccc[nH]4)cc3)c[nH]c2n1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC2CCC2)c2c(-c3ccc(-c4ccc[nH]4)cc3)c[nH]c2n1
InChIInChI=1S/C33H35N7O3.C31H30N6O4.C28H28N6O6/c1-40-18-23(19-40)36-31(41)22-13-14-27(28(16-22)42-2)37-33-38-30-29(32(39-33)43-24-6-3-4-7-24)25(17-35-30)20-9-11-21(12-10-20)26-8-5-15-34-26;1-39-26-14-20(29(38)34-21-16-40-17-21)11-12-25(26)35-31-36-28-27(30(37-31)41-22-4-2-5-22)23(15-33-28)18-7-9-19(10-8-18)24-6-3-13-32-24;1-29-25(35)16-5-3-15(4-6-16)20-10-30-24-23(20)27(40-19-13-39-14-19)34-28(33-24)32-21-8-7-17(9-22(21)37-2)26(36)31-18-11-38-12-18/h5,8-17,23-24,34H,3-4,6-7,18-19H2,1-2H3,(H,36,41)(H2,35,37,38,39);3,6-15,21-22,32H,2,4-5,16-17H2,1H3,(H,34,38)(H2,33,35,36,37);3-10,18-19H,11-14H2,1-2H3,(H,29,35)(H,31,36)(H2,30,32,33,34)
InChIKeyUJLFMRWVPPOFMD-UHFFFAOYSA-N
XLogP13.81
TPSA395.09 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001672.88
LogP ≤ 513.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Analyze 4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?
The IUPAC name of 4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide (CID 161108983) is 4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide is CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4COC4)c23)cc1.COc1cc(C(=O)NC2CN(C)C2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc(-c4ccc[nH]4)cc3)c[nH]c2n1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC2CCC2)c2c(-c3ccc(-c4ccc[nH]4)cc3)c[nH]c2n1.
What is the InChIKey of 4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?
The InChIKey is UJLFMRWVPPOFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O3.C31H30N6O4.C28H28N6O6/c1-40-18-23(19-40)36-31(41)22-13-14-27(28(16-22)42-2)37-33-38-30-29(32(39-33)43-24-6-3-4-7-24)25(17-35-30)20-9-11-21(12-10-20)26-8-5-15-34-26;1-39-26-14-20(29(38)34-21-16-40-17-21)11-12-25(26)35-31-36-28-27(30(37-31)41-22-4-2-5-22)23(15-33-28)18-7-9-19(10-8-18)24-6-3-13-32-24;1-29-25(35)16-5-3-15(4-6-16)20-10-30-24-23(20)27(40-19-13-39-14-19)34-28(33-24)32-21-8-7-17(9-22(21)37-2)26(36)31-18-11-38-12-18/h5,8-17,23-24,34H,3-4,6-7,18-19H2,1-2H3,(H,36,41)(H2,35,37,38,39);3,6-15,21-22,32H,2,4-5,16-17H2,1H3,(H,34,38)(H2,33,35,36,37);3-10,18-19H,11-14H2,1-2H3,(H,29,35)(H,31,36)(H2,30,32,33,34).
What are the key properties of 4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?
4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide has a molecular weight of 1672.88 g/mol, XLogP of 13.81, 27 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 161108983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).