N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C20H23N5O — CID 56912332

IUPACN-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1ccc(CCNc2nc(-c3ccncc3)nc3c2CCNCC3)o1
InChIInChI=1S/C20H23N5O/c1-14-2-3-16(26-14)6-13-23-20-17-7-11-22-12-8-18(17)24-19(25-20)15-4-9-21-10-5-15/h2-5,9-10,22H,6-8,11-13H2,1H3,(H,23,24,25)
InChIKeyVJBCLXIPLXSKFJ-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.78
Rot. Bonds5

About N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56912332) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56912332
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC NameN-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1ccc(CCNc2nc(-c3ccncc3)nc3c2CCNCC3)o1
InChIInChI=1S/C20H23N5O/c1-14-2-3-16(26-14)6-13-23-20-17-7-11-22-12-8-18(17)24-19(25-20)15-4-9-21-10-5-15/h2-5,9-10,22H,6-8,11-13H2,1H3,(H,23,24,25)
InChIKeyVJBCLXIPLXSKFJ-UHFFFAOYSA-N
XLogP2.78
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56912332) is N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1ccc(CCNc2nc(-c3ccncc3)nc3c2CCNCC3)o1.
What is the InChIKey of N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is VJBCLXIPLXSKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-2-3-16(26-14)6-13-23-20-17-7-11-22-12-8-18(17)24-19(25-20)15-4-9-21-10-5-15/h2-5,9-10,22H,6-8,11-13H2,1H3,(H,23,24,25).
What are the key properties of N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 349.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methylfuran-2-yl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56912332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).