N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H25N7O2 — CID 137449858

IUPACN-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(C(C)C)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3O)cnn12
InChIInChI=1S/C22H25N7O2/c1-12(2)28-11-15(13-5-4-8-24-20(13)28)17-9-19(23-3)29-21(26-17)14(10-25-29)22(31)27-16-6-7-18(16)30/h4-5,8-12,16,18,23,30H,6-7H2,1-3H3,(H,27,31)/t16-,18-/m0/s1
InChIKeyFMPLCOQEHAJWLL-WMZOPIPTSA-N
MW419.49 g/mol
LogP2.62
Rot. Bonds5

About N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449858) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449858
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC NameN-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(C(C)C)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3O)cnn12
InChIInChI=1S/C22H25N7O2/c1-12(2)28-11-15(13-5-4-8-24-20(13)28)17-9-19(23-3)29-21(26-17)14(10-25-29)22(31)27-16-6-7-18(16)30/h4-5,8-12,16,18,23,30H,6-7H2,1-3H3,(H,27,31)/t16-,18-/m0/s1
InChIKeyFMPLCOQEHAJWLL-WMZOPIPTSA-N
XLogP2.62
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449858) is N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn(C(C)C)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3O)cnn12.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FMPLCOQEHAJWLL-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-12(2)28-11-15(13-5-4-8-24-20(13)28)17-9-19(23-3)29-21(26-17)14(10-25-29)22(31)27-16-6-7-18(16)30/h4-5,8-12,16,18,23,30H,6-7H2,1-3H3,(H,27,31)/t16-,18-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).