1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one

C17H23N5O3 — CID 56886714

IUPAC1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one
SMILESNc1nc2c(c(NCCO)n1)CCN(C(=O)CCc1ccco1)CC2
InChIInChI=1S/C17H23N5O3/c18-17-20-14-6-9-22(15(24)4-3-12-2-1-11-25-12)8-5-13(14)16(21-17)19-7-10-23/h1-2,11,23H,3-10H2,(H3,18,19,20,21)
InChIKeyJKZORSCZBZZWTF-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.62
Rot. Bonds6

About 1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one

1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one (PubChem CID 56886714) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one
PubChem CID56886714
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one
SMILESNc1nc2c(c(NCCO)n1)CCN(C(=O)CCc1ccco1)CC2
InChIInChI=1S/C17H23N5O3/c18-17-20-14-6-9-22(15(24)4-3-12-2-1-11-25-12)8-5-13(14)16(21-17)19-7-10-23/h1-2,11,23H,3-10H2,(H3,18,19,20,21)
InChIKeyJKZORSCZBZZWTF-UHFFFAOYSA-N
XLogP0.62
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one?
The IUPAC name of 1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one (CID 56886714) is 1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one?
The canonical SMILES for 1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one is Nc1nc2c(c(NCCO)n1)CCN(C(=O)CCc1ccco1)CC2.
What is the InChIKey of 1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one?
The InChIKey is JKZORSCZBZZWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c18-17-20-14-6-9-22(15(24)4-3-12-2-1-11-25-12)8-5-13(14)16(21-17)19-7-10-23/h1-2,11,23H,3-10H2,(H3,18,19,20,21).
What are the key properties of 1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one?
1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one has a molecular weight of 345.40 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 56886714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).