1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol

C22H31N5O — CID 70762191

IUPAC1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESCc1ccc([C@@H]2CN(c3cc(N4CCC(O)CC4)ncn3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C22H31N5O/c1-16-4-6-17(7-5-16)19-13-27(14-20(19)25(2)3)22-12-21(23-15-24-22)26-10-8-18(28)9-11-26/h4-7,12,15,18-20,28H,8-11,13-14H2,1-3H3/t19-,20+/m0/s1
InChIKeyAUPRESGBGKHSOM-VQTJNVASSA-N
MW381.52 g/mol
LogP2.28
Rot. Bonds4

About 1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol

1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 70762191) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
PubChem CID70762191
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESCc1ccc([C@@H]2CN(c3cc(N4CCC(O)CC4)ncn3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C22H31N5O/c1-16-4-6-17(7-5-16)19-13-27(14-20(19)25(2)3)22-12-21(23-15-24-22)26-10-8-18(28)9-11-26/h4-7,12,15,18-20,28H,8-11,13-14H2,1-3H3/t19-,20+/m0/s1
InChIKeyAUPRESGBGKHSOM-VQTJNVASSA-N
XLogP2.28
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol (CID 70762191) is 1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol is Cc1ccc([C@@H]2CN(c3cc(N4CCC(O)CC4)ncn3)C[C@H]2N(C)C)cc1.
What is the InChIKey of 1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is AUPRESGBGKHSOM-VQTJNVASSA-N. The full InChI is InChI=1S/C22H31N5O/c1-16-4-6-17(7-5-16)19-13-27(14-20(19)25(2)3)22-12-21(23-15-24-22)26-10-8-18(28)9-11-26/h4-7,12,15,18-20,28H,8-11,13-14H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of 1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 381.52 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 70762191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).