1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde

C20H26N6O3 — CID 144695452

IUPAC1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde
SMILESC=O.CC(C)(O)COc1ccc(-n2nnc3cnc(NC4CCCC4)nc32)cc1
InChIInChI=1S/C19H24N6O2.CH2O/c1-19(2,26)12-27-15-9-7-14(8-10-15)25-17-16(23-24-25)11-20-18(22-17)21-13-5-3-4-6-13;1-2/h7-11,13,26H,3-6,12H2,1-2H3,(H,20,21,22);1H2
InChIKeyLZSPXEGKMYZZOE-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.53
Rot. Bonds6

About 1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde

1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde (PubChem CID 144695452) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde.

Molecular Properties

Compound Name1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde
PubChem CID144695452
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde
SMILESC=O.CC(C)(O)COc1ccc(-n2nnc3cnc(NC4CCCC4)nc32)cc1
InChIInChI=1S/C19H24N6O2.CH2O/c1-19(2,26)12-27-15-9-7-14(8-10-15)25-17-16(23-24-25)11-20-18(22-17)21-13-5-3-4-6-13;1-2/h7-11,13,26H,3-6,12H2,1-2H3,(H,20,21,22);1H2
InChIKeyLZSPXEGKMYZZOE-UHFFFAOYSA-N
XLogP2.53
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde with MolForge

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Related Compounds

carbamic acid;N-cyclohexyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 129094343
N-cyclopentyl-3-[4-(2-ethoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 129094398
N-cyclopropyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279715
carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 129094426
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389604
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389644
N-cyclopentyl-3-(6-ethoxy-3-pyridinyl)triazolo[4,5-d]pyrimidin-5-amine
CID 129094339
trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389737
N-cyclopentyl-3-[4-(6-methyl-3-pyridinyl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 129109006
1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-ol
CID 90389778
3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
CID 123258965
trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389552

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde?
The IUPAC name of 1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde (CID 144695452) is 1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde.
What is the SMILES notation for 1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde?
The canonical SMILES for 1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde is C=O.CC(C)(O)COc1ccc(-n2nnc3cnc(NC4CCCC4)nc32)cc1.
What is the InChIKey of 1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde?
The InChIKey is LZSPXEGKMYZZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2.CH2O/c1-19(2,26)12-27-15-9-7-14(8-10-15)25-17-16(23-24-25)11-20-18(22-17)21-13-5-3-4-6-13;1-2/h7-11,13,26H,3-6,12H2,1-2H3,(H,20,21,22);1H2.
What are the key properties of 1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde?
1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde has a molecular weight of 398.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-2-methylpropan-2-ol;formaldehyde is sourced from PubChem (CID 144695452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).