(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

C19H27N5O — CID 125190339

IUPAC(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCC(C)c1nccc([C@@H]2C[C@H]3CCN(Cc4cnn(C)c4)C[C@@H]3O2)n1
InChIInChI=1S/C19H27N5O/c1-13(2)19-20-6-4-16(22-19)17-8-15-5-7-24(12-18(15)25-17)11-14-9-21-23(3)10-14/h4,6,9-10,13,15,17-18H,5,7-8,11-12H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyPNFJNACLLLNRCW-NJAFHUGGSA-N
MW341.46 g/mol
LogP2.69
Rot. Bonds4

About (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (PubChem CID 125190339) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

Molecular Properties

Compound Name(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
PubChem CID125190339
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCC(C)c1nccc([C@@H]2C[C@H]3CCN(Cc4cnn(C)c4)C[C@@H]3O2)n1
InChIInChI=1S/C19H27N5O/c1-13(2)19-20-6-4-16(22-19)17-8-15-5-7-24(12-18(15)25-17)11-14-9-21-23(3)10-14/h4,6,9-10,13,15,17-18H,5,7-8,11-12H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyPNFJNACLLLNRCW-NJAFHUGGSA-N
XLogP2.69
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 134690539
(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124815526
(2R,3aS,7aS)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369476
(2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124823384
(2R,3aS,7aS)-6-(pyridin-3-ylmethyl)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369535
4-[(2S,3aS,7aS)-6-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-N,N-dimethylpyrimidin-2-amine
CID 97369782
4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 110271006
(2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366745
(2R,3aS,7aS)-N-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824850
(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171695968
(2R,3aR,7aR)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(furan-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124802108
(2R,3aS,7aS)-6-(furan-3-ylmethyl)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97392606

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The IUPAC name of (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (CID 125190339) is (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.
What is the SMILES notation for (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The canonical SMILES for (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is CC(C)c1nccc([C@@H]2C[C@H]3CCN(Cc4cnn(C)c4)C[C@@H]3O2)n1.
What is the InChIKey of (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The InChIKey is PNFJNACLLLNRCW-NJAFHUGGSA-N. The full InChI is InChI=1S/C19H27N5O/c1-13(2)19-20-6-4-16(22-19)17-8-15-5-7-24(12-18(15)25-17)11-14-9-21-23(3)10-14/h4,6,9-10,13,15,17-18H,5,7-8,11-12H2,1-3H3/t15-,17+,18+/m1/s1.
What are the key properties of (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine has a molecular weight of 341.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 125190339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).