(2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one

C25H31FN8O2 — CID 68974233

IUPAC(2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one
SMILESCc1ncc(-c2nc(Nc3ccc(N4CCN(C(=O)[C@H](C)O)CC4)cn3)ncc2F)n1C1CCCC1
InChIInChI=1S/C25H31FN8O2/c1-16(35)24(36)33-11-9-32(10-12-33)19-7-8-22(28-13-19)30-25-29-14-20(26)23(31-25)21-15-27-17(2)34(21)18-5-3-4-6-18/h7-8,13-16,18,35H,3-6,9-12H2,1-2H3,(H,28,29,30,31)/t16-/m0/s1
InChIKeyXKQZJPLHRVSTNC-INIZCTEOSA-N
MW494.58 g/mol
LogP3.07
Rot. Bonds6

About (2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one (PubChem CID 68974233) has the molecular formula C25H31FN8O2 and a molecular weight of 494.58 g/mol. Its IUPAC name is (2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one
PubChem CID68974233
Molecular FormulaC25H31FN8O2
Molecular Weight494.58 g/mol
Exact Mass494.26
IUPAC Name(2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one
SMILESCc1ncc(-c2nc(Nc3ccc(N4CCN(C(=O)[C@H](C)O)CC4)cn3)ncc2F)n1C1CCCC1
InChIInChI=1S/C25H31FN8O2/c1-16(35)24(36)33-11-9-32(10-12-33)19-7-8-22(28-13-19)30-25-29-14-20(26)23(31-25)21-15-27-17(2)34(21)18-5-3-4-6-18/h7-8,13-16,18,35H,3-6,9-12H2,1-2H3,(H,28,29,30,31)/t16-/m0/s1
InChIKeyXKQZJPLHRVSTNC-INIZCTEOSA-N
XLogP3.07
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one (CID 68974233) is (2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one is Cc1ncc(-c2nc(Nc3ccc(N4CCN(C(=O)[C@H](C)O)CC4)cn3)ncc2F)n1C1CCCC1.
What is the InChIKey of (2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is XKQZJPLHRVSTNC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31FN8O2/c1-16(35)24(36)33-11-9-32(10-12-33)19-7-8-22(28-13-19)30-25-29-14-20(26)23(31-25)21-15-27-17(2)34(21)18-5-3-4-6-18/h7-8,13-16,18,35H,3-6,9-12H2,1-2H3,(H,28,29,30,31)/t16-/m0/s1.
What are the key properties of (2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 494.58 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 68974233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).