4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine

C17H16ClN5O — CID 133435709

IUPAC4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine
SMILESNc1ccc2c(NC3CCCOc4cc(Cl)ccc43)ncnc2n1
InChIInChI=1S/C17H16ClN5O/c18-10-3-4-11-13(2-1-7-24-14(11)8-10)22-16-12-5-6-15(19)23-17(12)21-9-20-16/h3-6,8-9,13H,1-2,7H2,(H3,19,20,21,22,23)
InChIKeyRJPBHSOHYWATAC-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.59
Rot. Bonds2

About 4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine

4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine (PubChem CID 133435709) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine
PubChem CID133435709
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine
SMILESNc1ccc2c(NC3CCCOc4cc(Cl)ccc43)ncnc2n1
InChIInChI=1S/C17H16ClN5O/c18-10-3-4-11-13(2-1-7-24-14(11)8-10)22-16-12-5-6-15(19)23-17(12)21-9-20-16/h3-6,8-9,13H,1-2,7H2,(H3,19,20,21,22,23)
InChIKeyRJPBHSOHYWATAC-UHFFFAOYSA-N
XLogP3.59
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine (CID 133435709) is 4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine is Nc1ccc2c(NC3CCCOc4cc(Cl)ccc43)ncnc2n1.
What is the InChIKey of 4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine?
The InChIKey is RJPBHSOHYWATAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c18-10-3-4-11-13(2-1-7-24-14(11)8-10)22-16-12-5-6-15(19)23-17(12)21-9-20-16/h3-6,8-9,13H,1-2,7H2,(H3,19,20,21,22,23).
What are the key properties of 4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine?
4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine has a molecular weight of 341.80 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrido[2,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 133435709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).