1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

C18H29N5O — CID 129430293

IUPAC1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESCCN1CCC[C@@H]1[C@H]1CCCN1C(=O)CCCNc1ncccn1
InChIInChI=1S/C18H29N5O/c1-2-22-13-4-7-15(22)16-8-5-14-23(16)17(24)9-3-10-19-18-20-11-6-12-21-18/h6,11-12,15-16H,2-5,7-10,13-14H2,1H3,(H,19,20,21)/t15-,16-/m1/s1
InChIKeyHASDRIOFSQESPM-HZPDHXFCSA-N
MW331.46 g/mol
LogP2.14
Rot. Bonds7

About 1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 129430293) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
PubChem CID129430293
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESCCN1CCC[C@@H]1[C@H]1CCCN1C(=O)CCCNc1ncccn1
InChIInChI=1S/C18H29N5O/c1-2-22-13-4-7-15(22)16-8-5-14-23(16)17(24)9-3-10-19-18-20-11-6-12-21-18/h6,11-12,15-16H,2-5,7-10,13-14H2,1H3,(H,19,20,21)/t15-,16-/m1/s1
InChIKeyHASDRIOFSQESPM-HZPDHXFCSA-N
XLogP2.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95339985
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 42961032
1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
CID 56780300
1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 97018348
1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95340012
1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 94824254
1-[4-(2-hydroxypropyl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 56802485
1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 95607045
1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95290603
(3S)-1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 129428215
1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 94488431
3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95320900

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The IUPAC name of 1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (CID 129430293) is 1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The canonical SMILES for 1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)CCCNc1ncccn1.
What is the InChIKey of 1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The InChIKey is HASDRIOFSQESPM-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H29N5O/c1-2-22-13-4-7-15(22)16-8-5-14-23(16)17(24)9-3-10-19-18-20-11-6-12-21-18/h6,11-12,15-16H,2-5,7-10,13-14H2,1H3,(H,19,20,21)/t15-,16-/m1/s1.
What are the key properties of 1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 331.46 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 129430293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).