(4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one

C26H31N9O — CID 50995390

IUPAC(4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one
SMILESCC(C)[C@H]1CN(CCN2CCCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1
InChIInChI=1S/C26H31N9O/c1-18(2)22-16-33(14-13-32-10-3-4-11-32)26(36)35(22)23-9-12-34-25(30-23)21(15-29-34)19-5-7-20(8-6-19)24-27-17-28-31-24/h5-9,12,15,17-18,22H,3-4,10-11,13-14,16H2,1-2H3,(H,27,28,31)/t22-/m1/s1
InChIKeyOXSGOALPUIAICT-JOCHJYFZSA-N
MW485.60 g/mol
LogP3.54
Rot. Bonds7

About (4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one

(4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one (PubChem CID 50995390) has the molecular formula C26H31N9O and a molecular weight of 485.60 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one
PubChem CID50995390
Molecular FormulaC26H31N9O
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name(4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one
SMILESCC(C)[C@H]1CN(CCN2CCCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1
InChIInChI=1S/C26H31N9O/c1-18(2)22-16-33(14-13-32-10-3-4-11-32)26(36)35(22)23-9-12-34-25(30-23)21(15-29-34)19-5-7-20(8-6-19)24-27-17-28-31-24/h5-9,12,15,17-18,22H,3-4,10-11,13-14,16H2,1-2H3,(H,27,28,31)/t22-/m1/s1
InChIKeyOXSGOALPUIAICT-JOCHJYFZSA-N
XLogP3.54
TPSA98.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one?
The IUPAC name of (4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one (CID 50995390) is (4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one.
What is the SMILES notation for (4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one?
The canonical SMILES for (4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one is CC(C)[C@H]1CN(CCN2CCCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1.
What is the InChIKey of (4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one?
The InChIKey is OXSGOALPUIAICT-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31N9O/c1-18(2)22-16-33(14-13-32-10-3-4-11-32)26(36)35(22)23-9-12-34-25(30-23)21(15-29-34)19-5-7-20(8-6-19)24-27-17-28-31-24/h5-9,12,15,17-18,22H,3-4,10-11,13-14,16H2,1-2H3,(H,27,28,31)/t22-/m1/s1.
What are the key properties of (4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one?
(4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one has a molecular weight of 485.60 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one is sourced from PubChem (CID 50995390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).