2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C26H31N7O4 — CID 121409506

IUPAC2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOc1ccnc2[nH]cc(C3CCN(c4cc(C(=O)N[C@H](C)CO)nc(OCC5(C#N)CC5)n4)CC3)c12
InChIInChI=1S/C26H31N7O4/c1-16(13-34)30-24(35)19-11-21(32-25(31-19)37-15-26(14-27)6-7-26)33-9-4-17(5-10-33)18-12-29-23-22(18)20(36-2)3-8-28-23/h3,8,11-12,16-17,34H,4-7,9-10,13,15H2,1-2H3,(H,28,29)(H,30,35)/t16-/m1/s1
InChIKeyOURCYSRXMUZUOO-MRXNPFEDSA-N
MW505.58 g/mol
LogP2.54
Rot. Bonds9

About 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409506) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID121409506
Molecular FormulaC26H31N7O4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Name2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOc1ccnc2[nH]cc(C3CCN(c4cc(C(=O)N[C@H](C)CO)nc(OCC5(C#N)CC5)n4)CC3)c12
InChIInChI=1S/C26H31N7O4/c1-16(13-34)30-24(35)19-11-21(32-25(31-19)37-15-26(14-27)6-7-26)33-9-4-17(5-10-33)18-12-29-23-22(18)20(36-2)3-8-28-23/h3,8,11-12,16-17,34H,4-7,9-10,13,15H2,1-2H3,(H,28,29)(H,30,35)/t16-/m1/s1
InChIKeyOURCYSRXMUZUOO-MRXNPFEDSA-N
XLogP2.54
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409506) is 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COc1ccnc2[nH]cc(C3CCN(c4cc(C(=O)N[C@H](C)CO)nc(OCC5(C#N)CC5)n4)CC3)c12.
What is the InChIKey of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is OURCYSRXMUZUOO-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-16(13-34)30-24(35)19-11-21(32-25(31-19)37-15-26(14-27)6-7-26)33-9-4-17(5-10-33)18-12-29-23-22(18)20(36-2)3-8-28-23/h3,8,11-12,16-17,34H,4-7,9-10,13,15H2,1-2H3,(H,28,29)(H,30,35)/t16-/m1/s1.
What are the key properties of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).