1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone

C19H29N5O — CID 133122660

IUPAC1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2C[C@@H](Nc3ccnc(C)n3)[C@H](C3CC3)C2)CC1
InChIInChI=1S/C19H29N5O/c1-13-20-8-5-19(21-13)22-18-12-24(11-17(18)15-3-4-15)16-6-9-23(10-7-16)14(2)25/h5,8,15-18H,3-4,6-7,9-12H2,1-2H3,(H,20,21,22)/t17-,18+/m0/s1
InChIKeyQPRFKQANQQLVQL-ZWKOTPCHSA-N
MW343.48 g/mol
LogP1.92
Rot. Bonds4

About 1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone

1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 133122660) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone
PubChem CID133122660
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2C[C@@H](Nc3ccnc(C)n3)[C@H](C3CC3)C2)CC1
InChIInChI=1S/C19H29N5O/c1-13-20-8-5-19(21-13)22-18-12-24(11-17(18)15-3-4-15)16-6-9-23(10-7-16)14(2)25/h5,8,15-18H,3-4,6-7,9-12H2,1-2H3,(H,20,21,22)/t17-,18+/m0/s1
InChIKeyQPRFKQANQQLVQL-ZWKOTPCHSA-N
XLogP1.92
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]piperidin-1-yl]ethanone
CID 155986841
1-[4-[(3S,4R)-3-cyclopropyl-4-(pyrimidin-2-ylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 72894166
1,3-dimethyl-5-[6-[(2-methylpyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptane-3-carbonyl]pyridin-2-one
CID 154855635
2-[(3R,4R)-3-hydroxy-4-[(2-methylpyrimidin-4-yl)amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 121495640
1-[4-(2-methylpyrimidine-4-carbonyl)piperazin-1-yl]ethanone
CID 47255982
N-cyclobutyl-2-methylpyrimidin-4-amine
CID 62784547
1-[4-[[2-(trifluoromethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 175818017
1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone
CID 171155865
1-[4-(3-pyridin-4-yloxyazetidin-1-yl)piperidin-1-yl]ethanone
CID 154829496
N-(1-ethylpiperidin-3-yl)-2-methylpyrimidin-4-amine
CID 62786064
N-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62771817
1-[(2-methylpyrimidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122089896

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone (CID 133122660) is 1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2C[C@@H](Nc3ccnc(C)n3)[C@H](C3CC3)C2)CC1.
What is the InChIKey of 1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is QPRFKQANQQLVQL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H29N5O/c1-13-20-8-5-19(21-13)22-18-12-24(11-17(18)15-3-4-15)16-6-9-23(10-7-16)14(2)25/h5,8,15-18H,3-4,6-7,9-12H2,1-2H3,(H,20,21,22)/t17-,18+/m0/s1.
What are the key properties of 1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone?
1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 343.48 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 133122660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).