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

C21H22N8O — CID 11315620

IUPAC6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCC[C@H]2c2cc(-c3ccccn3)no2)n1
InChIInChI=1S/C21H22N8O/c1-13-10-19(24-20-11-14(2)26-27-20)25-21(23-13)29-9-5-7-17(29)18-12-16(28-30-18)15-6-3-4-8-22-15/h3-4,6,8,10-12,17H,5,7,9H2,1-2H3,(H2,23,24,25,26,27)/t17-/m0/s1
InChIKeyKHGNDLZELXNRQC-KRWDZBQOSA-N
MW402.46 g/mol
LogP3.95
Rot. Bonds5

About 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine

6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 11315620) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine
PubChem CID11315620
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCC[C@H]2c2cc(-c3ccccn3)no2)n1
InChIInChI=1S/C21H22N8O/c1-13-10-19(24-20-11-14(2)26-27-20)25-21(23-13)29-9-5-7-17(29)18-12-16(28-30-18)15-6-3-4-8-22-15/h3-4,6,8,10-12,17H,5,7,9H2,1-2H3,(H2,23,24,25,26,27)/t17-/m0/s1
InChIKeyKHGNDLZELXNRQC-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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine (CID 11315620) is 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC[C@H]2c2cc(-c3ccccn3)no2)n1.
What is the InChIKey of 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine?
The InChIKey is KHGNDLZELXNRQC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N8O/c1-13-10-19(24-20-11-14(2)26-27-20)25-21(23-13)29-9-5-7-17(29)18-12-16(28-30-18)15-6-3-4-8-22-15/h3-4,6,8,10-12,17H,5,7,9H2,1-2H3,(H2,23,24,25,26,27)/t17-/m0/s1.
What are the key properties of 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine?
6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-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 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 11315620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).