4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine

C27H33N7O — CID 144599810

IUPAC4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine
SMILESC/C=C\C(=C/C)OCCNc1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cncc3n2)ccn1
InChIInChI=1S/C27H33N7O/c1-3-5-21(4-2)35-15-12-31-24-16-20(8-9-30-24)26-32-23-18-29-17-22(19-6-7-19)25(23)27(33-26)34-13-10-28-11-14-34/h3-5,8-9,16-19,28H,6-7,10-15H2,1-2H3,(H,30,31)/b5-3-,21-4+
InChIKeyHYCNHDOEPIXWRS-RBNYAZLMSA-N
MW471.61 g/mol
LogP4.28
Rot. Bonds9

About 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine

4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine (PubChem CID 144599810) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine
PubChem CID144599810
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine
SMILESC/C=C\C(=C/C)OCCNc1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cncc3n2)ccn1
InChIInChI=1S/C27H33N7O/c1-3-5-21(4-2)35-15-12-31-24-16-20(8-9-30-24)26-32-23-18-29-17-22(19-6-7-19)25(23)27(33-26)34-13-10-28-11-14-34/h3-5,8-9,16-19,28H,6-7,10-15H2,1-2H3,(H,30,31)/b5-3-,21-4+
InChIKeyHYCNHDOEPIXWRS-RBNYAZLMSA-N
XLogP4.28
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine with MolForge

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Related Compounds

N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-2-methylpyridin-3-amine
CID 90099357
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-methylpyridin-3-amine
CID 90099833
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-methylphenyl)pyridin-2-amine
CID 90099798
6-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]pyridine-3-carboxamide
CID 90098703
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(3-fluorocyclobutyl)pyridin-2-amine
CID 90099989
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluoro-5-methoxyphenyl)pyridin-2-amine
CID 90099605
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(oxolan-3-yl)pyridin-2-amine
CID 90098558
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluorophenyl)pyridin-2-amine
CID 86716695
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-2-fluoropyridin-3-amine
CID 90099296
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyridin-2-amine
CID 90099005
(2R)-2-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]oxolan-3-amine
CID 90100899
2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile
CID 90098535

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine?
The IUPAC name of 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine (CID 144599810) is 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine.
What is the SMILES notation for 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine?
The canonical SMILES for 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine is C/C=C\C(=C/C)OCCNc1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cncc3n2)ccn1.
What is the InChIKey of 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine?
The InChIKey is HYCNHDOEPIXWRS-RBNYAZLMSA-N. The full InChI is InChI=1S/C27H33N7O/c1-3-5-21(4-2)35-15-12-31-24-16-20(8-9-30-24)26-32-23-18-29-17-22(19-6-7-19)25(23)27(33-26)34-13-10-28-11-14-34/h3-5,8-9,16-19,28H,6-7,10-15H2,1-2H3,(H,30,31)/b5-3-,21-4+.
What are the key properties of 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine?
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine has a molecular weight of 471.61 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine is sourced from PubChem (CID 144599810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).