2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide

C25H32N6O3 — CID 67493734

IUPAC2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCNc1nccc(-c2cc(NCC(=O)NCCCN3CCOCC3)c3cc(OC)ccc3c2)n1
InChIInChI=1S/C25H32N6O3/c1-26-25-28-8-6-22(30-25)19-14-18-4-5-20(33-2)16-21(18)23(15-19)29-17-24(32)27-7-3-9-31-10-12-34-13-11-31/h4-6,8,14-16,29H,3,7,9-13,17H2,1-2H3,(H,27,32)(H,26,28,30)
InChIKeyVVNHQBRWLGOEEW-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.60
Rot. Bonds10

About 2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide

2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 67493734) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID67493734
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCNc1nccc(-c2cc(NCC(=O)NCCCN3CCOCC3)c3cc(OC)ccc3c2)n1
InChIInChI=1S/C25H32N6O3/c1-26-25-28-8-6-22(30-25)19-14-18-4-5-20(33-2)16-21(18)23(15-19)29-17-24(32)27-7-3-9-31-10-12-34-13-11-31/h4-6,8,14-16,29H,3,7,9-13,17H2,1-2H3,(H,27,32)(H,26,28,30)
InChIKeyVVNHQBRWLGOEEW-UHFFFAOYSA-N
XLogP2.60
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide (CID 67493734) is 2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide is CNc1nccc(-c2cc(NCC(=O)NCCCN3CCOCC3)c3cc(OC)ccc3c2)n1.
What is the InChIKey of 2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is VVNHQBRWLGOEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-26-25-28-8-6-22(30-25)19-14-18-4-5-20(33-2)16-21(18)23(15-19)29-17-24(32)27-7-3-9-31-10-12-34-13-11-31/h4-6,8,14-16,29H,3,7,9-13,17H2,1-2H3,(H,27,32)(H,26,28,30).
What are the key properties of 2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 464.57 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 67493734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).