4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C23H24FN5 — CID 95727036

IUPAC4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFc1ccc(C[C@@H]2CCCN(c3nc(-c4ccncc4)nc4c3CNC4)C2)cc1
InChIInChI=1S/C23H24FN5/c24-19-5-3-16(4-6-19)12-17-2-1-11-29(15-17)23-20-13-26-14-21(20)27-22(28-23)18-7-9-25-10-8-18/h3-10,17,26H,1-2,11-15H2/t17-/m0/s1
InChIKeyVPQRBDCEOQBFSR-KRWDZBQOSA-N
MW389.48 g/mol
LogP3.74
Rot. Bonds4

About 4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 95727036) has the molecular formula C23H24FN5 and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID95727036
Molecular FormulaC23H24FN5
Molecular Weight389.48 g/mol
Exact Mass389.20
IUPAC Name4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFc1ccc(C[C@@H]2CCCN(c3nc(-c4ccncc4)nc4c3CNC4)C2)cc1
InChIInChI=1S/C23H24FN5/c24-19-5-3-16(4-6-19)12-17-2-1-11-29(15-17)23-20-13-26-14-21(20)27-22(28-23)18-7-9-25-10-8-18/h3-10,17,26H,1-2,11-15H2/t17-/m0/s1
InChIKeyVPQRBDCEOQBFSR-KRWDZBQOSA-N
XLogP3.74
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine with MolForge

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Related Compounds

(4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 133115987
4-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 95710949
4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56885686
(9aS)-2-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 100897294
1-(cyclohexylmethyl)-3-[(4-fluorophenyl)methyl]piperidine
CID 142103479
[(3S)-1-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 95337185
(3S)-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 95207884
N-methylsulfanyl-1-[1-(2-pyridin-4-ylquinazolin-4-yl)piperidin-3-yl]methanamine
CID 142582671
[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid
CID 174623074
5-fluoro-2-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyridine
CID 110103363
5-fluoro-2-[(3R)-3-(pyridin-3-ylmethyl)piperidin-1-yl]pyridine
CID 124957202
2-(4-fluorophenyl)-4-piperazin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 139665129

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 95727036) is 4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Fc1ccc(C[C@@H]2CCCN(c3nc(-c4ccncc4)nc4c3CNC4)C2)cc1.
What is the InChIKey of 4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is VPQRBDCEOQBFSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24FN5/c24-19-5-3-16(4-6-19)12-17-2-1-11-29(15-17)23-20-13-26-14-21(20)27-22(28-23)18-7-9-25-10-8-18/h3-10,17,26H,1-2,11-15H2/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 389.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 95727036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).