butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one

C33H42N4O2 — CID 143208173

IUPACbutane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one
SMILESCC(C)=O.CCCC.CCCN(CCC)c1ncc2cc(-c3ccccc3)c(-c3ccc(C=O)cc3)nc2n1
InChIInChI=1S/C26H26N4O.C4H10.C3H6O/c1-3-14-30(15-4-2)26-27-17-22-16-23(20-8-6-5-7-9-20)24(28-25(22)29-26)21-12-10-19(18-31)11-13-21;1-3-4-2;1-3(2)4/h5-13,16-18H,3-4,14-15H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyFEODSCQCGDZKBB-UHFFFAOYSA-N
MW526.73 g/mol
LogP8.20
Rot. Bonds9

About butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one

butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one (PubChem CID 143208173) has the molecular formula C33H42N4O2 and a molecular weight of 526.73 g/mol. Its IUPAC name is butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one.

Molecular Properties

Compound Namebutane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one
PubChem CID143208173
Molecular FormulaC33H42N4O2
Molecular Weight526.73 g/mol
Exact Mass526.33
IUPAC Namebutane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one
SMILESCC(C)=O.CCCC.CCCN(CCC)c1ncc2cc(-c3ccccc3)c(-c3ccc(C=O)cc3)nc2n1
InChIInChI=1S/C26H26N4O.C4H10.C3H6O/c1-3-14-30(15-4-2)26-27-17-22-16-23(20-8-6-5-7-9-20)24(28-25(22)29-26)21-12-10-19(18-31)11-13-21;1-3-4-2;1-3(2)4/h5-13,16-18H,3-4,14-15H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyFEODSCQCGDZKBB-UHFFFAOYSA-N
XLogP8.20
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.73
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Aminophenyl)-3-[({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amino]propan-1-one
CID 11713130
PK-Thpp
CID 53464059
TbPTR1 inhibitor 1
CID 164517153
3-[4-Amino-7-(4-dimethylamino-phenyl)-pyrido[2,3-d]pyrimidin-5-yl]-benzamide
CID 44381459
N,N-dimethyl-4-[4-(pyridin-4-ylamino)quinazolin-2-yl]benzamide
CID 3234274
N-(2-(dibutylamino)ethyl)-4-pentyl-N-((5-(pyrimidin-5-yl)pyridin-2-yl)methyl)benzamide
CID 44420444
1-[4-[[2-(4-Pyridyl)quinazolin-4-yl]amino]phenyl]ethanone
CID 90361157
1-[4-[3-(1-Quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone
CID 58546764
N,N-dimethyl-4-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzamide
CID 3233549
N,N-dimethyl-4-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]benzamide
CID 3235180
1-(3-{[2-(Pyridin-3-yl)quinazolin-4-yl]amino}phenyl)ethan-1-one
CID 7721136
1-[2-[5-Methyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrimidin-2-yl]phenyl]ethanone
CID 60167799

Frequently Asked Questions

What is the IUPAC name of butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one?
The IUPAC name of butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one (CID 143208173) is butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one.
What is the SMILES notation for butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one?
The canonical SMILES for butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one is CC(C)=O.CCCC.CCCN(CCC)c1ncc2cc(-c3ccccc3)c(-c3ccc(C=O)cc3)nc2n1.
What is the InChIKey of butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one?
The InChIKey is FEODSCQCGDZKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O.C4H10.C3H6O/c1-3-14-30(15-4-2)26-27-17-22-16-23(20-8-6-5-7-9-20)24(28-25(22)29-26)21-12-10-19(18-31)11-13-21;1-3-4-2;1-3(2)4/h5-13,16-18H,3-4,14-15H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one?
butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one has a molecular weight of 526.73 g/mol, XLogP of 8.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-[2-(dipropylamino)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]benzaldehyde;propan-2-one is sourced from PubChem (CID 143208173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).