butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide

C55H63F4N15O5 — CID 162058720

IUPACbutan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCCCCO.CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N(C)CCO)cc5F)ncnc43)CC2)nc1.CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)O)cc5F)ncnc43)CC2)nc1
InChIInChI=1S/C27H30F2N8O2.C24H23F2N7O2.C4H10O/c1-3-17-13-30-27(31-14-17)36-8-6-19(7-9-36)37-15-21(29)23-24(32-16-33-25(23)37)34-22-5-4-18(12-20(22)28)26(39)35(2)10-11-38;1-2-14-10-27-24(28-11-14)32-7-5-16(6-8-32)33-12-18(26)20-21(29-13-30-22(20)33)31-19-4-3-15(23(34)35)9-17(19)25;1-2-3-4-5/h4-5,12-16,19,38H,3,6-11H2,1-2H3,(H,32,33,34);3-4,9-13,16H,2,5-8H2,1H3,(H,34,35)(H,29,30,31);5H,2-4H2,1H3
InChIKeyYZNNVUWESRXRNJ-UHFFFAOYSA-N
MW1090.20 g/mol
LogP8.84
Rot. Bonds16

About butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide

butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 162058720) has the molecular formula C55H63F4N15O5 and a molecular weight of 1090.20 g/mol. Its IUPAC name is butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Namebutan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID162058720
Molecular FormulaC55H63F4N15O5
Molecular Weight1090.20 g/mol
Exact Mass1089.51
IUPAC Namebutan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCCCCO.CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N(C)CCO)cc5F)ncnc43)CC2)nc1.CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)O)cc5F)ncnc43)CC2)nc1
InChIInChI=1S/C27H30F2N8O2.C24H23F2N7O2.C4H10O/c1-3-17-13-30-27(31-14-17)36-8-6-19(7-9-36)37-15-21(29)23-24(32-16-33-25(23)37)34-22-5-4-18(12-20(22)28)26(39)35(2)10-11-38;1-2-14-10-27-24(28-11-14)32-7-5-16(6-8-32)33-12-18(26)20-21(29-13-30-22(20)33)31-19-4-3-15(23(34)35)9-17(19)25;1-2-3-4-5/h4-5,12-16,19,38H,3,6-11H2,1-2H3,(H,32,33,34);3-4,9-13,16H,2,5-8H2,1H3,(H,34,35)(H,29,30,31);5H,2-4H2,1H3
InChIKeyYZNNVUWESRXRNJ-UHFFFAOYSA-N
XLogP8.84
TPSA241.59 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.20
LogP ≤ 58.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[8-[[4-(4-Fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 89573523
N-(1-ethylpiperidin-4-yl)-4-[[5-fluoro-7-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 156282972
4-[[5-fluoro-7-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 156282979
4-[[5-fluoro-7-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
CID 156282984
3-fluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide
CID 89743545
6'-hydroxy-2'-((4-(4-methylpiperazine-1-carbonyl)phenyl)amino)-6',7'-dihydro-8'H-spiro[cyclohexane-1,9'-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-8'-one
CID 162360096
4-[[7-[(2,5-Difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
CID 11847933
methyl 4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzoate
CID 44599689
4-({[4-(7-(2,2,2-trifluoroethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl}amino)benzoic Acid
CID 46201893
4-[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 46846585
[4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 46846586
[4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 46846587

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide (CID 162058720) is butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide is CCCCO.CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N(C)CCO)cc5F)ncnc43)CC2)nc1.CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)O)cc5F)ncnc43)CC2)nc1.
What is the InChIKey of butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is YZNNVUWESRXRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2.C24H23F2N7O2.C4H10O/c1-3-17-13-30-27(31-14-17)36-8-6-19(7-9-36)37-15-21(29)23-24(32-16-33-25(23)37)34-22-5-4-18(12-20(22)28)26(39)35(2)10-11-38;1-2-14-10-27-24(28-11-14)32-7-5-16(6-8-32)33-12-18(26)20-21(29-13-30-22(20)33)31-19-4-3-15(23(34)35)9-17(19)25;1-2-3-4-5/h4-5,12-16,19,38H,3,6-11H2,1-2H3,(H,32,33,34);3-4,9-13,16H,2,5-8H2,1H3,(H,34,35)(H,29,30,31);5H,2-4H2,1H3.
What are the key properties of butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide?
butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 1090.20 g/mol, XLogP of 8.84, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoic acid;4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 162058720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).