tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate

C31H33ClFN5O2 — CID 146235651

IUPACtert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccccc1-c1c(N)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C31H33ClFN5O2/c1-18-10-6-7-11-20(18)25-27-22(16-23(32)26(35-27)21-12-8-9-13-24(21)33)29(36-28(25)34)38-15-14-37(17-19(38)2)30(39)40-31(3,4)5/h6-13,16,19H,14-15,17H2,1-5H3,(H2,34,36)
InChIKeyUKMMLJGKIXLQSR-UHFFFAOYSA-N
MW562.09 g/mol
LogP7.09
Rot. Bonds3

About tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146235651) has the molecular formula C31H33ClFN5O2 and a molecular weight of 562.09 g/mol. Its IUPAC name is tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146235651
Molecular FormulaC31H33ClFN5O2
Molecular Weight562.09 g/mol
Exact Mass561.23
IUPAC Nametert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccccc1-c1c(N)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C31H33ClFN5O2/c1-18-10-6-7-11-20(18)25-27-22(16-23(32)26(35-27)21-12-8-9-13-24(21)33)29(36-28(25)34)38-15-14-37(17-19(38)2)30(39)40-31(3,4)5/h6-13,16,19H,14-15,17H2,1-5H3,(H2,34,36)
InChIKeyUKMMLJGKIXLQSR-UHFFFAOYSA-N
XLogP7.09
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.09
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate (CID 146235651) is tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate is Cc1ccccc1-c1c(N)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(-c3ccccc3F)nc12.
What is the InChIKey of tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is UKMMLJGKIXLQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O2/c1-18-10-6-7-11-20(18)25-27-22(16-23(32)26(35-27)21-12-8-9-13-24(21)33)29(36-28(25)34)38-15-14-37(17-19(38)2)30(39)40-31(3,4)5/h6-13,16,19H,14-15,17H2,1-5H3,(H2,34,36).
What are the key properties of tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 562.09 g/mol, XLogP of 7.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146235651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).