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

C21H22N8O — CID 50995202

IUPAC(4S)-1-methyl-4-propan-2-yl-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(C)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1
InChIInChI=1S/C21H22N8O/c1-13(2)17-11-27(3)21(30)29(17)18-8-9-28-20(25-18)16(10-24-28)14-4-6-15(7-5-14)19-22-12-23-26-19/h4-10,12-13,17H,11H2,1-3H3,(H,22,23,26)/t17-/m1/s1
InChIKeyLTFBPGRYLZBODW-QGZVFWFLSA-N
MW402.46 g/mol
LogP3.08
Rot. Bonds4

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

(4S)-1-methyl-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one (PubChem CID 50995202) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is (4S)-1-methyl-4-propan-2-yl-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)-1-methyl-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one
PubChem CID50995202
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name(4S)-1-methyl-4-propan-2-yl-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(C)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1
InChIInChI=1S/C21H22N8O/c1-13(2)17-11-27(3)21(30)29(17)18-8-9-28-20(25-18)16(10-24-28)14-4-6-15(7-5-14)19-22-12-23-26-19/h4-10,12-13,17H,11H2,1-3H3,(H,22,23,26)/t17-/m1/s1
InChIKeyLTFBPGRYLZBODW-QGZVFWFLSA-N
XLogP3.08
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-4-propan-2-yl-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)-1-methyl-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one (CID 50995202) is (4S)-1-methyl-4-propan-2-yl-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)-1-methyl-4-propan-2-yl-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)-1-methyl-4-propan-2-yl-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(C)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1.
What is the InChIKey of (4S)-1-methyl-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one?
The InChIKey is LTFBPGRYLZBODW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N8O/c1-13(2)17-11-27(3)21(30)29(17)18-8-9-28-20(25-18)16(10-24-28)14-4-6-15(7-5-14)19-22-12-23-26-19/h4-10,12-13,17H,11H2,1-3H3,(H,22,23,26)/t17-/m1/s1.
What are the key properties of (4S)-1-methyl-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one?
(4S)-1-methyl-4-propan-2-yl-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 402.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-4-propan-2-yl-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 50995202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).