N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine

C21H22N8O — CID 11951305

IUPACN-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2ccnc(N3CCC[C@H]3c3cc(-c4cccnc4C)no3)n2)n[nH]1
InChIInChI=1S/C21H22N8O/c1-13-11-20(27-26-13)24-19-7-9-23-21(25-19)29-10-4-6-17(29)18-12-16(28-30-18)15-5-3-8-22-14(15)2/h3,5,7-9,11-12,17H,4,6,10H2,1-2H3,(H2,23,24,25,26,27)/t17-/m0/s1
InChIKeyZEIRJPFSSPJRFK-KRWDZBQOSA-N
MW402.46 g/mol
LogP3.95
Rot. Bonds5

About N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine

N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 11951305) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine
PubChem CID11951305
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC NameN-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2ccnc(N3CCC[C@H]3c3cc(-c4cccnc4C)no3)n2)n[nH]1
InChIInChI=1S/C21H22N8O/c1-13-11-20(27-26-13)24-19-7-9-23-21(25-19)29-10-4-6-17(29)18-12-16(28-30-18)15-5-3-8-22-14(15)2/h3,5,7-9,11-12,17H,4,6,10H2,1-2H3,(H2,23,24,25,26,27)/t17-/m0/s1
InChIKeyZEIRJPFSSPJRFK-KRWDZBQOSA-N
XLogP3.95
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine (CID 11951305) is N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine is Cc1cc(Nc2ccnc(N3CCC[C@H]3c3cc(-c4cccnc4C)no3)n2)n[nH]1.
What is the InChIKey of N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine?
The InChIKey is ZEIRJPFSSPJRFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N8O/c1-13-11-20(27-26-13)24-19-7-9-23-21(25-19)29-10-4-6-17(29)18-12-16(28-30-18)15-5-3-8-22-14(15)2/h3,5,7-9,11-12,17H,4,6,10H2,1-2H3,(H2,23,24,25,26,27)/t17-/m0/s1.
What are the key properties of N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine?
N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine has a molecular weight of 402.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methyl-3-pyridinyl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 11951305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).