4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol

C21H22N6O — CID 19709306

IUPAC4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
SMILESC#Cc1cccc(Nc2ncnc3cnc(N(C)C4CCC(O)CC4)nc23)c1
InChIInChI=1S/C21H22N6O/c1-3-14-5-4-6-15(11-14)25-20-19-18(23-13-24-20)12-22-21(26-19)27(2)16-7-9-17(28)10-8-16/h1,4-6,11-13,16-17,28H,7-10H2,2H3,(H,23,24,25)
InChIKeyGFXZRZMUZFAGRM-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.88
Rot. Bonds4

About 4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol

4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol (PubChem CID 19709306) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
PubChem CID19709306
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
SMILESC#Cc1cccc(Nc2ncnc3cnc(N(C)C4CCC(O)CC4)nc23)c1
InChIInChI=1S/C21H22N6O/c1-3-14-5-4-6-15(11-14)25-20-19-18(23-13-24-20)12-22-21(26-19)27(2)16-7-9-17(28)10-8-16/h1,4-6,11-13,16-17,28H,7-10H2,2H3,(H,23,24,25)
InChIKeyGFXZRZMUZFAGRM-UHFFFAOYSA-N
XLogP2.88
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol with MolForge

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Related Compounds

4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709287
4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
CID 19709396
4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709082
methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate
CID 70134791
4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709147
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
N-cyclobutyl-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 163213153
3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile
CID 151944675
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one
CID 158274182

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol (CID 19709306) is 4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol is C#Cc1cccc(Nc2ncnc3cnc(N(C)C4CCC(O)CC4)nc23)c1.
What is the InChIKey of 4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol?
The InChIKey is GFXZRZMUZFAGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-3-14-5-4-6-15(11-14)25-20-19-18(23-13-24-20)12-22-21(26-19)27(2)16-7-9-17(28)10-8-16/h1,4-6,11-13,16-17,28H,7-10H2,2H3,(H,23,24,25).
What are the key properties of 4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol?
4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol has a molecular weight of 374.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol is sourced from PubChem (CID 19709306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).