N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide

C22H21N7O2 — CID 70690637

IUPACN-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCO
InChIInChI=1S/C22H21N7O2/c1-13(31)25-16-4-5-20-17(8-16)18(12-28(20)6-7-30)19-9-21(26-15-2-3-15)29-22(27-19)14(10-23)11-24-29/h4-5,8-9,11-12,15,26,30H,2-3,6-7H2,1H3,(H,25,31)
InChIKeyKGMKLEHOPKHACL-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.75
Rot. Bonds6

About N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide

N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide (PubChem CID 70690637) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide
PubChem CID70690637
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC NameN-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCO
InChIInChI=1S/C22H21N7O2/c1-13(31)25-16-4-5-20-17(8-16)18(12-28(20)6-7-30)19-9-21(26-15-2-3-15)29-22(27-19)14(10-23)11-24-29/h4-5,8-9,11-12,15,26,30H,2-3,6-7H2,1H3,(H,25,31)
InChIKeyKGMKLEHOPKHACL-UHFFFAOYSA-N
XLogP2.75
TPSA120.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide?
The IUPAC name of N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide (CID 70690637) is N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide.
What is the SMILES notation for N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide?
The canonical SMILES for N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide is CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCO.
What is the InChIKey of N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide?
The InChIKey is KGMKLEHOPKHACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-13(31)25-16-4-5-20-17(8-16)18(12-28(20)6-7-30)19-9-21(26-15-2-3-15)29-22(27-19)14(10-23)11-24-29/h4-5,8-9,11-12,15,26,30H,2-3,6-7H2,1H3,(H,25,31).
What are the key properties of N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide?
N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide has a molecular weight of 415.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)indol-5-yl]acetamide is sourced from PubChem (CID 70690637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).