2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C25H33N7O2 — CID 121408990

IUPAC2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCN(C)CCNC(=O)c1cc(N2CCC(c3c[nH]c4ncccc34)CC2)nc(OCC2CC2)n1
InChIInChI=1S/C25H33N7O2/c1-31(2)13-10-27-24(33)21-14-22(30-25(29-21)34-16-17-5-6-17)32-11-7-18(8-12-32)20-15-28-23-19(20)4-3-9-26-23/h3-4,9,14-15,17-18H,5-8,10-13,16H2,1-2H3,(H,26,28)(H,27,33)
InChIKeyWJJMXEMVGKBYHS-UHFFFAOYSA-N
MW463.59 g/mol
LogP2.82
Rot. Bonds9

About 2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121408990) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID121408990
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC Name2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCN(C)CCNC(=O)c1cc(N2CCC(c3c[nH]c4ncccc34)CC2)nc(OCC2CC2)n1
InChIInChI=1S/C25H33N7O2/c1-31(2)13-10-27-24(33)21-14-22(30-25(29-21)34-16-17-5-6-17)32-11-7-18(8-12-32)20-15-28-23-19(20)4-3-9-26-23/h3-4,9,14-15,17-18H,5-8,10-13,16H2,1-2H3,(H,26,28)(H,27,33)
InChIKeyWJJMXEMVGKBYHS-UHFFFAOYSA-N
XLogP2.82
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121408990) is 2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is CN(C)CCNC(=O)c1cc(N2CCC(c3c[nH]c4ncccc34)CC2)nc(OCC2CC2)n1.
What is the InChIKey of 2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is WJJMXEMVGKBYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-31(2)13-10-27-24(33)21-14-22(30-25(29-21)34-16-17-5-6-17)32-11-7-18(8-12-32)20-15-28-23-19(20)4-3-9-26-23/h3-4,9,14-15,17-18H,5-8,10-13,16H2,1-2H3,(H,26,28)(H,27,33).
What are the key properties of 2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 463.59 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-N-[2-(dimethylamino)ethyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121408990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).