cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one

C21H29F3N4O2 — CID 142517728

IUPACcyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCC(CC(F)(F)F)Nc1ncc2c(=O)[nH]cc(C3CCCCC3)c2n1.OC1CCC1
InChIInChI=1S/C17H21F3N4O.C4H8O/c1-10(7-17(18,19)20)23-16-22-9-13-14(24-16)12(8-21-15(13)25)11-5-3-2-4-6-11;5-4-2-1-3-4/h8-11H,2-7H2,1H3,(H,21,25)(H,22,23,24);4-5H,1-3H2
InChIKeyJQAVBOSTHONHRI-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.65
Rot. Bonds4

About cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one

cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 142517728) has the molecular formula C21H29F3N4O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Namecyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID142517728
Molecular FormulaC21H29F3N4O2
Molecular Weight426.48 g/mol
Exact Mass426.22
IUPAC Namecyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCC(CC(F)(F)F)Nc1ncc2c(=O)[nH]cc(C3CCCCC3)c2n1.OC1CCC1
InChIInChI=1S/C17H21F3N4O.C4H8O/c1-10(7-17(18,19)20)23-16-22-9-13-14(24-16)12(8-21-15(13)25)11-5-3-2-4-6-11;5-4-2-1-3-4/h8-11H,2-7H2,1H3,(H,21,25)(H,22,23,24);4-5H,1-3H2
InChIKeyJQAVBOSTHONHRI-UHFFFAOYSA-N
XLogP4.65
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexanol;ethane;2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 142517890
N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide
CID 137420302
4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420267
2-(butan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one;cyclohexanol;2-cyclohexylpropan-2-ol;ethane
CID 142517765
4-[5-ethoxy-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420172
4-[5-piperidin-4-yloxy-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155120004
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155100440
4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155120228
4-[5-(1-methylsulfonylpiperidin-4-yl)oxy-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420276
4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol
CID 137420346
3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid
CID 116975261
4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137419878

Frequently Asked Questions

What is the IUPAC name of cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one (CID 142517728) is cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one is CC(CC(F)(F)F)Nc1ncc2c(=O)[nH]cc(C3CCCCC3)c2n1.OC1CCC1.
What is the InChIKey of cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is JQAVBOSTHONHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O.C4H8O/c1-10(7-17(18,19)20)23-16-22-9-13-14(24-16)12(8-21-15(13)25)11-5-3-2-4-6-11;5-4-2-1-3-4/h8-11H,2-7H2,1H3,(H,21,25)(H,22,23,24);4-5H,1-3H2.
What are the key properties of cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 426.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutanol;8-cyclohexyl-2-(4,4,4-trifluorobutan-2-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 142517728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).