2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C19H24N6O — CID 125001841

IUPAC2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(CC1CCCC1)N1CC[C@H](c2ccnc(Nc3ncccn3)n2)C1
InChIInChI=1S/C19H24N6O/c26-17(12-14-4-1-2-5-14)25-11-7-15(13-25)16-6-10-22-19(23-16)24-18-20-8-3-9-21-18/h3,6,8-10,14-15H,1-2,4-5,7,11-13H2,(H,20,21,22,23,24)/t15-/m0/s1
InChIKeySGFALMOSGJQUIP-HNNXBMFYSA-N
MW352.44 g/mol
LogP2.91
Rot. Bonds5

About 2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 125001841) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID125001841
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(CC1CCCC1)N1CC[C@H](c2ccnc(Nc3ncccn3)n2)C1
InChIInChI=1S/C19H24N6O/c26-17(12-14-4-1-2-5-14)25-11-7-15(13-25)16-6-10-22-19(23-16)24-18-20-8-3-9-21-18/h3,6,8-10,14-15H,1-2,4-5,7,11-13H2,(H,20,21,22,23,24)/t15-/m0/s1
InChIKeySGFALMOSGJQUIP-HNNXBMFYSA-N
XLogP2.91
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 125001841) is 2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is O=C(CC1CCCC1)N1CC[C@H](c2ccnc(Nc3ncccn3)n2)C1.
What is the InChIKey of 2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is SGFALMOSGJQUIP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N6O/c26-17(12-14-4-1-2-5-14)25-11-7-15(13-25)16-6-10-22-19(23-16)24-18-20-8-3-9-21-18/h3,6,8-10,14-15H,1-2,4-5,7,11-13H2,(H,20,21,22,23,24)/t15-/m0/s1.
What are the key properties of 2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 352.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125001841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).