4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine

C20H27N5 — CID 42394785

IUPAC4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine
SMILESCc1ccnc(N2CC[C@@H](C3CCN(Cc4cccnc4)CC3)C2)n1
InChIInChI=1S/C20H27N5/c1-16-4-9-22-20(23-16)25-12-7-19(15-25)18-5-10-24(11-6-18)14-17-3-2-8-21-13-17/h2-4,8-9,13,18-19H,5-7,10-12,14-15H2,1H3/t19-/m1/s1
InChIKeyHWKMNAWWFUZYID-LJQANCHMSA-N
MW337.47 g/mol
LogP2.92
Rot. Bonds4

About 4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine

4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine (PubChem CID 42394785) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine
PubChem CID42394785
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine
SMILESCc1ccnc(N2CC[C@@H](C3CCN(Cc4cccnc4)CC3)C2)n1
InChIInChI=1S/C20H27N5/c1-16-4-9-22-20(23-16)25-12-7-19(15-25)18-5-10-24(11-6-18)14-17-3-2-8-21-13-17/h2-4,8-9,13,18-19H,5-7,10-12,14-15H2,1H3/t19-/m1/s1
InChIKeyHWKMNAWWFUZYID-LJQANCHMSA-N
XLogP2.92
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-2-[(3R)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine
CID 25289570
3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine
CID 42458383
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
4-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidin-2-amine
CID 45220184
1-(4-methylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3590836
3-[[4-[(3S)-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]methyl]pyridine
CID 42293192
2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine
CID 63390343
2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-4-methylpyrimidine
CID 166604628
2-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]-1H-benzimidazole
CID 45199332
N-(4-methylphenyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 4040204
2-[3-(fluoromethyl)pyrrolidin-1-yl]-4-methylpyrimidine
CID 163347848
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 45234686

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine (CID 42394785) is 4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine is Cc1ccnc(N2CC[C@@H](C3CCN(Cc4cccnc4)CC3)C2)n1.
What is the InChIKey of 4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine?
The InChIKey is HWKMNAWWFUZYID-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27N5/c1-16-4-9-22-20(23-16)25-12-7-19(15-25)18-5-10-24(11-6-18)14-17-3-2-8-21-13-17/h2-4,8-9,13,18-19H,5-7,10-12,14-15H2,1H3/t19-/m1/s1.
What are the key properties of 4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine?
4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine has a molecular weight of 337.47 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 42394785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).