N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide

C48H58N14O5 — CID 123862403

IUPACN-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
SMILESCNC(=O)C1CCC(NC(=O)c2cnc(-n3c(C4CC(Nc5cc(-n6ccc7cncnc76)ncc5C(=O)NC5CCC(C(=O)NC)CC5)CCO4)cc4cncnc43)cc2NC(C)C)CC1
InChIInChI=1S/C48H58N14O5/c1-27(2)57-37-20-42(54-24-35(37)47(65)59-32-9-5-28(6-10-32)45(63)49-3)62-39(17-31-22-52-26-56-44(31)62)40-18-34(14-16-67-40)58-38-19-41(61-15-13-30-21-51-25-55-43(30)61)53-23-36(38)48(66)60-33-11-7-29(8-12-33)46(64)50-4/h13,15,17,19-29,32-34,40H,5-12,14,16,18H2,1-4H3,(H,49,63)(H,50,64)(H,53,58)(H,54,57)(H,59,65)(H,60,66)
InChIKeyKPKOTEMPJKDCAN-UHFFFAOYSA-N
MW911.08 g/mol
LogP5.17
Rot. Bonds13

About N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide

N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide (PubChem CID 123862403) has the molecular formula C48H58N14O5 and a molecular weight of 911.08 g/mol. Its IUPAC name is N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
PubChem CID123862403
Molecular FormulaC48H58N14O5
Molecular Weight911.08 g/mol
Exact Mass910.47
IUPAC NameN-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
SMILESCNC(=O)C1CCC(NC(=O)c2cnc(-n3c(C4CC(Nc5cc(-n6ccc7cncnc76)ncc5C(=O)NC5CCC(C(=O)NC)CC5)CCO4)cc4cncnc43)cc2NC(C)C)CC1
InChIInChI=1S/C48H58N14O5/c1-27(2)57-37-20-42(54-24-35(37)47(65)59-32-9-5-28(6-10-32)45(63)49-3)62-39(17-31-22-52-26-56-44(31)62)40-18-34(14-16-67-40)58-38-19-41(61-15-13-30-21-51-25-55-43(30)61)53-23-36(38)48(66)60-33-11-7-29(8-12-33)46(64)50-4/h13,15,17,19-29,32-34,40H,5-12,14,16,18H2,1-4H3,(H,49,63)(H,50,64)(H,53,58)(H,54,57)(H,59,65)(H,60,66)
InChIKeyKPKOTEMPJKDCAN-UHFFFAOYSA-N
XLogP5.17
TPSA236.89 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500911.08
LogP ≤ 55.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide 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-[[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
Methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26228669
benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 127045648
methyl 5-[(1-ethyl-4-piperidinyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137941
methyl 3-(acetylamino)-5-[(1-acetyl-4-piperidinyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45160110
methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26222512
methyl 3-(acetylamino)-5-(cyclohexylamino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159661
methyl 3-(benzoylamino)-1-(tetrahydro-2-furanylmethyl)-5-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163724
methyl 3-(benzoylamino)-5-(isopropylamino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164009
methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26224912
methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26229235
methyl 1-[2-(1H-indol-3-yl)ethyl]-5-[(1-isopropyl-4-piperidinyl)amino]-3-[(3-methoxypropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164236

Frequently Asked Questions

What is the IUPAC name of N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide (CID 123862403) is N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide is CNC(=O)C1CCC(NC(=O)c2cnc(-n3c(C4CC(Nc5cc(-n6ccc7cncnc76)ncc5C(=O)NC5CCC(C(=O)NC)CC5)CCO4)cc4cncnc43)cc2NC(C)C)CC1.
What is the InChIKey of N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide?
The InChIKey is KPKOTEMPJKDCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N14O5/c1-27(2)57-37-20-42(54-24-35(37)47(65)59-32-9-5-28(6-10-32)45(63)49-3)62-39(17-31-22-52-26-56-44(31)62)40-18-34(14-16-67-40)58-38-19-41(61-15-13-30-21-51-25-55-43(30)61)53-23-36(38)48(66)60-33-11-7-29(8-12-33)46(64)50-4/h13,15,17,19-29,32-34,40H,5-12,14,16,18H2,1-4H3,(H,49,63)(H,50,64)(H,53,58)(H,54,57)(H,59,65)(H,60,66).
What are the key properties of N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide?
N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide has a molecular weight of 911.08 g/mol, XLogP of 5.17, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylcarbamoyl)cyclohexyl]-4-[[2-[7-[5-[[4-(methylcarbamoyl)cyclohexyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide is sourced from PubChem (CID 123862403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).