(3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one

C21H25N7O2 — CID 158933920

IUPAC(3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESCc1nc2cnc(Cc3ccnc(N4CC[C@@H]5OC(=O)N[C@@H]5C4)n3)cc2n1C(C)C
InChIInChI=1S/C21H25N7O2/c1-12(2)28-13(3)24-16-10-23-15(9-18(16)28)8-14-4-6-22-20(25-14)27-7-5-19-17(11-27)26-21(29)30-19/h4,6,9-10,12,17,19H,5,7-8,11H2,1-3H3,(H,26,29)/t17-,19+/m1/s1
InChIKeyJJKLMXQTRIGAFO-MJGOQNOKSA-N
MW407.48 g/mol
LogP2.39
Rot. Bonds4

About (3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one

(3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one (PubChem CID 158933920) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
PubChem CID158933920
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESCc1nc2cnc(Cc3ccnc(N4CC[C@@H]5OC(=O)N[C@@H]5C4)n3)cc2n1C(C)C
InChIInChI=1S/C21H25N7O2/c1-12(2)28-13(3)24-16-10-23-15(9-18(16)28)8-14-4-6-22-20(25-14)27-7-5-19-17(11-27)26-21(29)30-19/h4,6,9-10,12,17,19H,5,7-8,11H2,1-3H3,(H,26,29)/t17-,19+/m1/s1
InChIKeyJJKLMXQTRIGAFO-MJGOQNOKSA-N
XLogP2.39
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile
CID 158330516
6-[[2-[4-methoxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine
CID 159171936
tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate
CID 158438567
2-methyl-N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
CID 144632896
N-[2-[(3S)-3-amino-4-methylpiperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
CID 148710744
2-methyl-1-propan-2-yl-N-[2-(4-propylsulfonylpiperidin-1-yl)pyrimidin-4-yl]imidazo[4,5-c]pyridin-6-amine
CID 118661753
2-methyl-N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;molecular hydrogen
CID 144632895
2-methyl-N-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
CID 91971390
N-[2-[(3S,4R)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
CID 118661693
2-methyl-1-propan-2-yl-N-[2-(4-propan-2-ylsulfinylpiperidin-1-yl)pyrimidin-4-yl]imidazo[4,5-c]pyridin-6-amine
CID 129271175
1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidine-3-carbonitrile
CID 90183914
N-[2-[(3R,4R)-3-azido-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
CID 90183494

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one (CID 158933920) is (3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one is Cc1nc2cnc(Cc3ccnc(N4CC[C@@H]5OC(=O)N[C@@H]5C4)n3)cc2n1C(C)C.
What is the InChIKey of (3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The InChIKey is JJKLMXQTRIGAFO-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-12(2)28-13(3)24-16-10-23-15(9-18(16)28)8-14-4-6-22-20(25-14)27-7-5-19-17(11-27)26-21(29)30-19/h4,6,9-10,12,17,19H,5,7-8,11H2,1-3H3,(H,26,29)/t17-,19+/m1/s1.
What are the key properties of (3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
(3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one has a molecular weight of 407.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one is sourced from PubChem (CID 158933920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).