(3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

C19H23N5O3 — CID 72850310

IUPAC(3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@H]1c1ccncc1
InChIInChI=1S/C19H23N5O3/c25-14-4-9-23(10-5-14)17-3-8-21-19(22-17)24-11-15(16(12-24)18(26)27)13-1-6-20-7-2-13/h1-3,6-8,14-16,25H,4-5,9-12H2,(H,26,27)/t15-,16+/m0/s1
InChIKeySJBMNDGNXJFJTN-JKSUJKDBSA-N
MW369.43 g/mol
LogP1.14
Rot. Bonds4

About (3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 72850310) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is (3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID72850310
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name(3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@H]1c1ccncc1
InChIInChI=1S/C19H23N5O3/c25-14-4-9-23(10-5-14)17-3-8-21-19(22-17)24-11-15(16(12-24)18(26)27)13-1-6-20-7-2-13/h1-3,6-8,14-16,25H,4-5,9-12H2,(H,26,27)/t15-,16+/m0/s1
InChIKeySJBMNDGNXJFJTN-JKSUJKDBSA-N
XLogP1.14
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
CID 56880424
N-[(3S)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
CID 95130529
(3R)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95137462
1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride
CID 154898969
1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 50982280
1-[2-(3-pyridin-3-ylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 56897191
(3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 133114327
4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112883991
2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 123733519
(3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 72939902
(3R)-1-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 95123079
N-[2-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyridine-4-carboxamide
CID 95123015

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 72850310) is (3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@H]1c1ccncc1.
What is the InChIKey of (3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is SJBMNDGNXJFJTN-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H23N5O3/c25-14-4-9-23(10-5-14)17-3-8-21-19(22-17)24-11-15(16(12-24)18(26)27)13-1-6-20-7-2-13/h1-3,6-8,14-16,25H,4-5,9-12H2,(H,26,27)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 369.43 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72850310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).