N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide

C29H28ClN7O3 — CID 18535775

IUPACN-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide
SMILESO=C(C#CCCCCN1CCOCC1)Nc1cc2c(Nc3ccc(Oc4ccccn4)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C29H28ClN7O3/c30-23-17-21(9-10-25(23)40-28-8-4-5-11-31-28)35-29-22-18-26(32-19-24(22)33-20-34-29)36-27(38)7-3-1-2-6-12-37-13-15-39-16-14-37/h4-5,8-11,17-20H,1-2,6,12-16H2,(H,32,36,38)(H,33,34,35)
InChIKeyWXUYLFOAMYMFLQ-UHFFFAOYSA-N
MW558.04 g/mol
LogP5.05
Rot. Bonds9

About N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide

N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide (PubChem CID 18535775) has the molecular formula C29H28ClN7O3 and a molecular weight of 558.04 g/mol. Its IUPAC name is N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide
PubChem CID18535775
Molecular FormulaC29H28ClN7O3
Molecular Weight558.04 g/mol
Exact Mass557.19
IUPAC NameN-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide
SMILESO=C(C#CCCCCN1CCOCC1)Nc1cc2c(Nc3ccc(Oc4ccccn4)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C29H28ClN7O3/c30-23-17-21(9-10-25(23)40-28-8-4-5-11-31-28)35-29-22-18-26(32-19-24(22)33-20-34-29)36-27(38)7-3-1-2-6-12-37-13-15-39-16-14-37/h4-5,8-11,17-20H,1-2,6,12-16H2,(H,32,36,38)(H,33,34,35)
InChIKeyWXUYLFOAMYMFLQ-UHFFFAOYSA-N
XLogP5.05
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.04
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
CID 18535806
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methylpiperazin-1-yl)pent-2-ynamide
CID 11518389
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-2-ynamide
CID 11632391
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 57118656
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide
CID 67336896
N-[4-[3-chloro-4-(3-methylphenoxy)anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
CID 162674719
7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
CID 18176192
1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
CID 143748526
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide
CID 139834848
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide
CID 11663970
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
CID 54008878

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide?
The IUPAC name of N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide (CID 18535775) is N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide.
What is the SMILES notation for N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide?
The canonical SMILES for N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide is O=C(C#CCCCCN1CCOCC1)Nc1cc2c(Nc3ccc(Oc4ccccn4)c(Cl)c3)ncnc2cn1.
What is the InChIKey of N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide?
The InChIKey is WXUYLFOAMYMFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O3/c30-23-17-21(9-10-25(23)40-28-8-4-5-11-31-28)35-29-22-18-26(32-19-24(22)33-20-34-29)36-27(38)7-3-1-2-6-12-37-13-15-39-16-14-37/h4-5,8-11,17-20H,1-2,6,12-16H2,(H,32,36,38)(H,33,34,35).
What are the key properties of N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide?
N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide has a molecular weight of 558.04 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide is sourced from PubChem (CID 18535775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).