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

C26H33N9O2 — CID 137441389

IUPACN-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(CCN3CCN(C)CC3)c3ncccc23)nc2c(C(=O)N[C@@H]3CC[C@H]3O)cnn12
InChIInChI=1S/C26H33N9O2/c1-27-23-14-21(30-25-18(15-29-35(23)25)26(37)31-20-5-6-22(20)36)19-16-34(24-17(19)4-3-7-28-24)13-12-33-10-8-32(2)9-11-33/h3-4,7,14-16,20,22,27,36H,5-6,8-13H2,1-2H3,(H,31,37)/t20-,22-/m1/s1
InChIKeyVCCOPLCDFBFRTP-IFMALSPDSA-N
MW503.61 g/mol
LogP1.29
Rot. Bonds7

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

N-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137441389) has the molecular formula C26H33N9O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-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 NameN-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137441389
Molecular FormulaC26H33N9O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC NameN-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(CCN3CCN(C)CC3)c3ncccc23)nc2c(C(=O)N[C@@H]3CC[C@H]3O)cnn12
InChIInChI=1S/C26H33N9O2/c1-27-23-14-21(30-25-18(15-29-35(23)25)26(37)31-20-5-6-22(20)36)19-16-34(24-17(19)4-3-7-28-24)13-12-33-10-8-32(2)9-11-33/h3-4,7,14-16,20,22,27,36H,5-6,8-13H2,1-2H3,(H,31,37)/t20-,22-/m1/s1
InChIKeyVCCOPLCDFBFRTP-IFMALSPDSA-N
XLogP1.29
TPSA115.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-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 N-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137441389) is N-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-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 N-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-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 N-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn(CCN3CCN(C)CC3)c3ncccc23)nc2c(C(=O)N[C@@H]3CC[C@H]3O)cnn12.
What is the InChIKey of N-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-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 VCCOPLCDFBFRTP-IFMALSPDSA-N. The full InChI is InChI=1S/C26H33N9O2/c1-27-23-14-21(30-25-18(15-29-35(23)25)26(37)31-20-5-6-22(20)36)19-16-34(24-17(19)4-3-7-28-24)13-12-33-10-8-32(2)9-11-33/h3-4,7,14-16,20,22,27,36H,5-6,8-13H2,1-2H3,(H,31,37)/t20-,22-/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-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 503.61 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxycyclobutyl]-7-(methylamino)-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 137441389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).