4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine

C19H19N7 — CID 19709082

IUPAC4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESC#Cc1cccc(Nc2ncnc3cnc(NC4CCNCC4)nc23)c1
InChIInChI=1S/C19H19N7/c1-2-13-4-3-5-15(10-13)24-18-17-16(22-12-23-18)11-21-19(26-17)25-14-6-8-20-9-7-14/h1,3-5,10-12,14,20H,6-9H2,(H,21,25,26)(H,22,23,24)
InChIKeyJBPIOJDKUQRWKU-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.31
Rot. Bonds4

About 4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 19709082) has the molecular formula C19H19N7 and a molecular weight of 345.41 g/mol. Its IUPAC name is 4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID19709082
Molecular FormulaC19H19N7
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESC#Cc1cccc(Nc2ncnc3cnc(NC4CCNCC4)nc23)c1
InChIInChI=1S/C19H19N7/c1-2-13-4-3-5-15(10-13)24-18-17-16(22-12-23-18)11-21-19(26-17)25-14-6-8-20-9-7-14/h1,3-5,10-12,14,20H,6-9H2,(H,21,25,26)(H,22,23,24)
InChIKeyJBPIOJDKUQRWKU-UHFFFAOYSA-N
XLogP2.31
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 54440990
6-N-cyclopropyl-4-N-(3-methoxyphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709115
6-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709314
4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709147
4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
CID 19709306
3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326159
4-N-(4-chlorophenyl)-6-N-cyclopropylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709325
4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde
CID 18967384
benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine
CID 122437203
N-cyclobutyl-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 163213153
[4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 19709437
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine (CID 19709082) is 4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine is C#Cc1cccc(Nc2ncnc3cnc(NC4CCNCC4)nc23)c1.
What is the InChIKey of 4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is JBPIOJDKUQRWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7/c1-2-13-4-3-5-15(10-13)24-18-17-16(22-12-23-18)11-21-19(26-17)25-14-6-8-20-9-7-14/h1,3-5,10-12,14,20H,6-9H2,(H,21,25,26)(H,22,23,24).
What are the key properties of 4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 345.41 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 19709082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).