7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H39N9O2 — CID 137449366

IUPAC7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(CCn2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C(=O)NC5CC[C@H]5O)c4n3)c3cccnc32)CC1
InChIInChI=1S/C33H39N9O2/c1-38-13-15-40(16-14-38)17-18-41-22-26(24-9-6-12-34-31(24)41)28-19-30(39(2)21-23-7-4-3-5-8-23)42-32(36-28)25(20-35-42)33(44)37-27-10-11-29(27)43/h3-9,12,19-20,22,27,29,43H,10-11,13-18,21H2,1-2H3,(H,37,44)/t27?,29-/m1/s1
InChIKeyDVVQKWQXYMMKEU-ZBAATNBSSA-N
MW593.74 g/mol
LogP2.88
Rot. Bonds9

About 7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449366) has the molecular formula C33H39N9O2 and a molecular weight of 593.74 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449366
Molecular FormulaC33H39N9O2
Molecular Weight593.74 g/mol
Exact Mass593.32
IUPAC Name7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(CCn2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C(=O)NC5CC[C@H]5O)c4n3)c3cccnc32)CC1
InChIInChI=1S/C33H39N9O2/c1-38-13-15-40(16-14-38)17-18-41-22-26(24-9-6-12-34-31(24)41)28-19-30(39(2)21-23-7-4-3-5-8-23)42-32(36-28)25(20-35-42)33(44)37-27-10-11-29(27)43/h3-9,12,19-20,22,27,29,43H,10-11,13-18,21H2,1-2H3,(H,37,44)/t27?,29-/m1/s1
InChIKeyDVVQKWQXYMMKEU-ZBAATNBSSA-N
XLogP2.88
TPSA107.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.74
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449366) is 7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(CCn2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C(=O)NC5CC[C@H]5O)c4n3)c3cccnc32)CC1.
What is the InChIKey of 7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DVVQKWQXYMMKEU-ZBAATNBSSA-N. The full InChI is InChI=1S/C33H39N9O2/c1-38-13-15-40(16-14-38)17-18-41-22-26(24-9-6-12-34-31(24)41)28-19-30(39(2)21-23-7-4-3-5-8-23)42-32(36-28)25(20-35-42)33(44)37-27-10-11-29(27)43/h3-9,12,19-20,22,27,29,43H,10-11,13-18,21H2,1-2H3,(H,37,44)/t27?,29-/m1/s1.
What are the key properties of 7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 593.74 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).