N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H36N8O3 — CID 146484554

IUPACN-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cnc3n(C4CCN(CCOC)CC4)cccc2-3)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12
InChIInChI=1S/C28H36N8O3/c1-29-25-15-23(32-27-21(17-31-36(25)27)28(37)33-22-6-7-24(22)39-3)20-16-30-26-19(20)5-4-10-35(26)18-8-11-34(12-9-18)13-14-38-2/h4-5,10,15-18,22,24,29H,6-9,11-14H2,1-3H3,(H,33,37)/t22-,24-/m1/s1
InChIKeyFDCKWWAPARDZOH-ISKFKSNPSA-N
MW532.65 g/mol
LogP2.93
Rot. Bonds9

About N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146484554) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146484554
Molecular FormulaC28H36N8O3
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC NameN-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cnc3n(C4CCN(CCOC)CC4)cccc2-3)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12
InChIInChI=1S/C28H36N8O3/c1-29-25-15-23(32-27-21(17-31-36(25)27)28(37)33-22-6-7-24(22)39-3)20-16-30-26-19(20)5-4-10-35(26)18-8-11-34(12-9-18)13-14-38-2/h4-5,10,15-18,22,24,29H,6-9,11-14H2,1-3H3,(H,33,37)/t22-,24-/m1/s1
InChIKeyFDCKWWAPARDZOH-ISKFKSNPSA-N
XLogP2.93
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146484554) is N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cnc3n(C4CCN(CCOC)CC4)cccc2-3)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12.
What is the InChIKey of N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FDCKWWAPARDZOH-ISKFKSNPSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-29-25-15-23(32-27-21(17-31-36(25)27)28(37)33-22-6-7-24(22)39-3)20-16-30-26-19(20)5-4-10-35(26)18-8-11-34(12-9-18)13-14-38-2/h4-5,10,15-18,22,24,29H,6-9,11-14H2,1-3H3,(H,33,37)/t22-,24-/m1/s1.
What are the key properties of N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-methoxycyclobutyl]-5-[7-[1-(2-methoxyethyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146484554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).