4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide

C28H34FN9O3 — CID 155012413

IUPAC4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide
SMILESCNc1nc(Nc2cc(F)c(C(=O)NC3CCN(N4CCCC4C4COC4)CC3)cc2OC)nc2[nH]cc(C#N)c12
InChIInChI=1S/C28H34FN9O3/c1-31-25-24-16(12-30)13-32-26(24)36-28(35-25)34-21-11-20(29)19(10-23(21)40-2)27(39)33-18-5-8-37(9-6-18)38-7-3-4-22(38)17-14-41-15-17/h10-11,13,17-18,22H,3-9,14-15H2,1-2H3,(H,33,39)(H3,31,32,34,35,36)
InChIKeyDEGWWJPNTXTEQB-UHFFFAOYSA-N
MW563.64 g/mol
LogP2.98
Rot. Bonds8

About 4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide

4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide (PubChem CID 155012413) has the molecular formula C28H34FN9O3 and a molecular weight of 563.64 g/mol. Its IUPAC name is 4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide
PubChem CID155012413
Molecular FormulaC28H34FN9O3
Molecular Weight563.64 g/mol
Exact Mass563.28
IUPAC Name4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide
SMILESCNc1nc(Nc2cc(F)c(C(=O)NC3CCN(N4CCCC4C4COC4)CC3)cc2OC)nc2[nH]cc(C#N)c12
InChIInChI=1S/C28H34FN9O3/c1-31-25-24-16(12-30)13-32-26(24)36-28(35-25)34-21-11-20(29)19(10-23(21)40-2)27(39)33-18-5-8-37(9-6-18)38-7-3-4-22(38)17-14-41-15-17/h10-11,13,17-18,22H,3-9,14-15H2,1-2H3,(H,33,39)(H3,31,32,34,35,36)
InChIKeyDEGWWJPNTXTEQB-UHFFFAOYSA-N
XLogP2.98
TPSA143.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide?
The IUPAC name of 4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide (CID 155012413) is 4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide is CNc1nc(Nc2cc(F)c(C(=O)NC3CCN(N4CCCC4C4COC4)CC3)cc2OC)nc2[nH]cc(C#N)c12.
What is the InChIKey of 4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide?
The InChIKey is DEGWWJPNTXTEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN9O3/c1-31-25-24-16(12-30)13-32-26(24)36-28(35-25)34-21-11-20(29)19(10-23(21)40-2)27(39)33-18-5-8-37(9-6-18)38-7-3-4-22(38)17-14-41-15-17/h10-11,13,17-18,22H,3-9,14-15H2,1-2H3,(H,33,39)(H3,31,32,34,35,36).
What are the key properties of 4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide?
4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide has a molecular weight of 563.64 g/mol, XLogP of 2.98, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 155012413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).