6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one

C21H27N5O — CID 123328993

IUPAC6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one
SMILESCc1cccc(Nc2nc(NC3CCCCC3N)cc3c2C(=O)NCC3)c1
InChIInChI=1S/C21H27N5O/c1-13-5-4-6-15(11-13)24-20-19-14(9-10-23-21(19)27)12-18(26-20)25-17-8-3-2-7-16(17)22/h4-6,11-12,16-17H,2-3,7-10,22H2,1H3,(H,23,27)(H2,24,25,26)
InChIKeyMCKWNSLSBBIMNO-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.10
Rot. Bonds4

About 6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one

6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one (PubChem CID 123328993) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one
PubChem CID123328993
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one
SMILESCc1cccc(Nc2nc(NC3CCCCC3N)cc3c2C(=O)NCC3)c1
InChIInChI=1S/C21H27N5O/c1-13-5-4-6-15(11-13)24-20-19-14(9-10-23-21(19)27)12-18(26-20)25-17-8-3-2-7-16(17)22/h4-6,11-12,16-17H,2-3,7-10,22H2,1H3,(H,23,27)(H2,24,25,26)
InChIKeyMCKWNSLSBBIMNO-UHFFFAOYSA-N
XLogP3.10
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one (CID 123328993) is 6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one is Cc1cccc(Nc2nc(NC3CCCCC3N)cc3c2C(=O)NCC3)c1.
What is the InChIKey of 6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one?
The InChIKey is MCKWNSLSBBIMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-13-5-4-6-15(11-13)24-20-19-14(9-10-23-21(19)27)12-18(26-20)25-17-8-3-2-7-16(17)22/h4-6,11-12,16-17H,2-3,7-10,22H2,1H3,(H,23,27)(H2,24,25,26).
What are the key properties of 6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one?
6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one has a molecular weight of 365.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 123328993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).