2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one

C27H28N6O — CID 123939630

IUPAC2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one
SMILESCC(C)(C)N1CC=C(c2ccc(Nn3ccc4cc(-c5cncnc5)ncc4c3=O)cc2)CC1
InChIInChI=1S/C27H28N6O/c1-27(2,3)32-11-8-20(9-12-32)19-4-6-23(7-5-19)31-33-13-10-21-14-25(22-15-28-18-29-16-22)30-17-24(21)26(33)34/h4-8,10,13-18,31H,9,11-12H2,1-3H3
InChIKeyCXJQGGGNLAYTDV-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.62
Rot. Bonds4

About 2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one

2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one (PubChem CID 123939630) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one
PubChem CID123939630
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one
SMILESCC(C)(C)N1CC=C(c2ccc(Nn3ccc4cc(-c5cncnc5)ncc4c3=O)cc2)CC1
InChIInChI=1S/C27H28N6O/c1-27(2,3)32-11-8-20(9-12-32)19-4-6-23(7-5-19)31-33-13-10-21-14-25(22-15-28-18-29-16-22)30-17-24(21)26(33)34/h4-8,10,13-18,31H,9,11-12H2,1-3H3
InChIKeyCXJQGGGNLAYTDV-UHFFFAOYSA-N
XLogP4.62
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one?
The IUPAC name of 2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one (CID 123939630) is 2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one.
What is the SMILES notation for 2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one?
The canonical SMILES for 2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one is CC(C)(C)N1CC=C(c2ccc(Nn3ccc4cc(-c5cncnc5)ncc4c3=O)cc2)CC1.
What is the InChIKey of 2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one?
The InChIKey is CXJQGGGNLAYTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-27(2,3)32-11-8-20(9-12-32)19-4-6-23(7-5-19)31-33-13-10-21-14-25(22-15-28-18-29-16-22)30-17-24(21)26(33)34/h4-8,10,13-18,31H,9,11-12H2,1-3H3.
What are the key properties of 2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one?
2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one has a molecular weight of 452.56 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-6-pyrimidin-5-yl-2,7-naphthyridin-1-one is sourced from PubChem (CID 123939630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).