N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H32N8O3 — CID 137450166

IUPACN-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(CCN3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C26H32N8O3/c1-27-23-14-21(30-25-18(15-29-34(23)25)26(35)31-20-5-6-22(20)36-2)19-16-33(24-17(19)4-3-7-28-24)9-8-32-10-12-37-13-11-32/h3-4,7,14-16,20,22,27H,5-6,8-13H2,1-2H3,(H,31,35)/t20-,22-/m0/s1
InChIKeyZYKPTPYVCQVUHP-UNMCSNQZSA-N
MW504.60 g/mol
LogP2.03
Rot. Bonds8

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

N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137450166) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137450166
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC NameN-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(CCN3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C26H32N8O3/c1-27-23-14-21(30-25-18(15-29-34(23)25)26(35)31-20-5-6-22(20)36-2)19-16-33(24-17(19)4-3-7-28-24)9-8-32-10-12-37-13-11-32/h3-4,7,14-16,20,22,27H,5-6,8-13H2,1-2H3,(H,31,35)/t20-,22-/m0/s1
InChIKeyZYKPTPYVCQVUHP-UNMCSNQZSA-N
XLogP2.03
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137450166) is N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn(CCN3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12.
What is the InChIKey of N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZYKPTPYVCQVUHP-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-27-23-14-21(30-25-18(15-29-34(23)25)26(35)31-20-5-6-22(20)36-2)19-16-33(24-17(19)4-3-7-28-24)9-8-32-10-12-37-13-11-32/h3-4,7,14-16,20,22,27H,5-6,8-13H2,1-2H3,(H,31,35)/t20-,22-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137450166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).