(3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C22H29N5 — CID 72920514

IUPAC(3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cc(N2CCC(N3C[C@H]4CNC[C@H]4C3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H29N5/c1-16-11-21(25-22(24-16)17-5-3-2-4-6-17)26-9-7-20(8-10-26)27-14-18-12-23-13-19(18)15-27/h2-6,11,18-20,23H,7-10,12-15H2,1H3/t18-,19+
InChIKeyALGULCHQIQWJPY-KDURUIRLSA-N
MW363.51 g/mol
LogP2.57
Rot. Bonds3

About (3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 72920514) has the molecular formula C22H29N5 and a molecular weight of 363.51 g/mol. Its IUPAC name is (3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID72920514
Molecular FormulaC22H29N5
Molecular Weight363.51 g/mol
Exact Mass363.24
IUPAC Name(3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cc(N2CCC(N3C[C@H]4CNC[C@H]4C3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H29N5/c1-16-11-21(25-22(24-16)17-5-3-2-4-6-17)26-9-7-20(8-10-26)27-14-18-12-23-13-19(18)15-27/h2-6,11,18-20,23H,7-10,12-15H2,1H3/t18-,19+
InChIKeyALGULCHQIQWJPY-KDURUIRLSA-N
XLogP2.57
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

(4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)azepan-4-amine
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CID 95127459
4-(6-methyl-2-phenylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 56867245
1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[(3R)-thiolan-3-yl]piperidin-4-amine
CID 97268462
1-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperidin-4-amine
CID 56767077
2-[4-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-6-methylpyrimidin-2-yl]phenol
CID 136831902
1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
CID 72884221
N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
CID 97438269
4-methyl-6-[(3R)-3-phenoxypyrrolidin-1-yl]-2-pyridin-3-ylpyrimidine
CID 154842652
4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
N,N-dimethyl-2-[1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 110251599
4-chloro-6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine
CID 115914646

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 72920514) is (3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1cc(N2CCC(N3C[C@H]4CNC[C@H]4C3)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of (3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ALGULCHQIQWJPY-KDURUIRLSA-N. The full InChI is InChI=1S/C22H29N5/c1-16-11-21(25-22(24-16)17-5-3-2-4-6-17)26-9-7-20(8-10-26)27-14-18-12-23-13-19(18)15-27/h2-6,11,18-20,23H,7-10,12-15H2,1H3/t18-,19+.
What are the key properties of (3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 363.51 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 72920514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).