[(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate

C26H33N5O2 — CID 172548718

IUPAC[(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate
SMILESCC(C)Nc1nc([C@@H](C)OC(=O)c2ccccc2)cc2cnc(NC3CCC(N)CC3)cc12
InChIInChI=1S/C26H33N5O2/c1-16(2)29-25-22-14-24(30-21-11-9-20(27)10-12-21)28-15-19(22)13-23(31-25)17(3)33-26(32)18-7-5-4-6-8-18/h4-8,13-17,20-21H,9-12,27H2,1-3H3,(H,28,30)(H,29,31)/t17-,20?,21?/m1/s1
InChIKeyUYTHHASVEKFCQY-MDMXATFFSA-N
MW447.58 g/mol
LogP5.05
Rot. Bonds7

About [(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate

[(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate (PubChem CID 172548718) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is [(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate
PubChem CID172548718
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name[(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate
SMILESCC(C)Nc1nc([C@@H](C)OC(=O)c2ccccc2)cc2cnc(NC3CCC(N)CC3)cc12
InChIInChI=1S/C26H33N5O2/c1-16(2)29-25-22-14-24(30-21-11-9-20(27)10-12-21)28-15-19(22)13-23(31-25)17(3)33-26(32)18-7-5-4-6-8-18/h4-8,13-17,20-21H,9-12,27H2,1-3H3,(H,28,30)(H,29,31)/t17-,20?,21?/m1/s1
InChIKeyUYTHHASVEKFCQY-MDMXATFFSA-N
XLogP5.05
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate?
The IUPAC name of [(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate (CID 172548718) is [(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate.
What is the SMILES notation for [(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate?
The canonical SMILES for [(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate is CC(C)Nc1nc([C@@H](C)OC(=O)c2ccccc2)cc2cnc(NC3CCC(N)CC3)cc12.
What is the InChIKey of [(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate?
The InChIKey is UYTHHASVEKFCQY-MDMXATFFSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-16(2)29-25-22-14-24(30-21-11-9-20(27)10-12-21)28-15-19(22)13-23(31-25)17(3)33-26(32)18-7-5-4-6-8-18/h4-8,13-17,20-21H,9-12,27H2,1-3H3,(H,28,30)(H,29,31)/t17-,20?,21?/m1/s1.
What are the key properties of [(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate?
[(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate has a molecular weight of 447.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate is sourced from PubChem (CID 172548718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).