7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide

C30H30N6O3 — CID 18535806

IUPAC7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
SMILESO=C(C#CCCCCN1CCOCC1)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cn1
InChIInChI=1S/C30H30N6O3/c37-29(10-6-1-2-7-15-36-16-18-38-19-17-36)35-28-20-26-27(21-31-28)32-22-33-30(26)34-23-11-13-25(14-12-23)39-24-8-4-3-5-9-24/h3-5,8-9,11-14,20-22H,1-2,7,15-19H2,(H,31,35,37)(H,32,33,34)
InChIKeyVCBAXJNCENZYBE-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.01
Rot. Bonds9

About 7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide

7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide (PubChem CID 18535806) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide.

Molecular Properties

Compound Name7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
PubChem CID18535806
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
SMILESO=C(C#CCCCCN1CCOCC1)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cn1
InChIInChI=1S/C30H30N6O3/c37-29(10-6-1-2-7-15-36-16-18-38-19-17-36)35-28-20-26-27(21-31-28)32-22-33-30(26)34-23-11-13-25(14-12-23)39-24-8-4-3-5-9-24/h3-5,8-9,11-14,20-22H,1-2,7,15-19H2,(H,31,35,37)(H,32,33,34)
InChIKeyVCBAXJNCENZYBE-UHFFFAOYSA-N
XLogP5.01
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide?
The IUPAC name of 7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide (CID 18535806) is 7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide.
What is the SMILES notation for 7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide?
The canonical SMILES for 7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide is O=C(C#CCCCCN1CCOCC1)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cn1.
What is the InChIKey of 7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide?
The InChIKey is VCBAXJNCENZYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c37-29(10-6-1-2-7-15-36-16-18-38-19-17-36)35-28-20-26-27(21-31-28)32-22-33-30(26)34-23-11-13-25(14-12-23)39-24-8-4-3-5-9-24/h3-5,8-9,11-14,20-22H,1-2,7,15-19H2,(H,31,35,37)(H,32,33,34).
What are the key properties of 7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide?
7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide has a molecular weight of 522.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide is sourced from PubChem (CID 18535806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).