2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C29H29N5O2 — CID 59851738

IUPAC2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(-c4ccoc4)cc3)nc2-c2ccc(CCCN3CCCC3)cc2N1
InChIInChI=1S/C29H29N5O2/c35-27-17-23-18-30-29(31-24-8-6-21(7-9-24)22-11-15-36-19-22)33-28(23)25-10-5-20(16-26(25)32-27)4-3-14-34-12-1-2-13-34/h5-11,15-16,18-19H,1-4,12-14,17H2,(H,32,35)(H,30,31,33)
InChIKeyVEBVXHFOJBZQMJ-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.67
Rot. Bonds7

About 2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851738) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851738
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(-c4ccoc4)cc3)nc2-c2ccc(CCCN3CCCC3)cc2N1
InChIInChI=1S/C29H29N5O2/c35-27-17-23-18-30-29(31-24-8-6-21(7-9-24)22-11-15-36-19-22)33-28(23)25-10-5-20(16-26(25)32-27)4-3-14-34-12-1-2-13-34/h5-11,15-16,18-19H,1-4,12-14,17H2,(H,32,35)(H,30,31,33)
InChIKeyVEBVXHFOJBZQMJ-UHFFFAOYSA-N
XLogP5.67
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851738) is 2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(-c4ccoc4)cc3)nc2-c2ccc(CCCN3CCCC3)cc2N1.
What is the InChIKey of 2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is VEBVXHFOJBZQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c35-27-17-23-18-30-29(31-24-8-6-21(7-9-24)22-11-15-36-19-22)33-28(23)25-10-5-20(16-26(25)32-27)4-3-14-34-12-1-2-13-34/h5-11,15-16,18-19H,1-4,12-14,17H2,(H,32,35)(H,30,31,33).
What are the key properties of 2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 479.58 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).