N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one

C49H49N13O5 — CID 66888590

IUPACN-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one
SMILESCC(=O)Nc1ccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCO[C@H](C)C4)c(C)c3)n2)cc1.C[C@@H]1CN(c2ncc(Nc3nc(-c4cncnc4)cc4cc[nH]c(=O)c34)cn2)CCO1
InChIInChI=1S/C28H29N5O3.C21H20N8O2/c1-17-14-23(8-9-25(17)33-12-13-36-18(2)16-33)31-27-26-21(10-11-29-28(26)35)15-24(32-27)20-4-6-22(7-5-20)30-19(3)34;1-13-11-29(4-5-31-13)21-25-9-16(10-26-21)27-19-18-14(2-3-24-20(18)30)6-17(28-19)15-7-22-12-23-8-15/h4-11,14-15,18H,12-13,16H2,1-3H3,(H,29,35)(H,30,34)(H,31,32);2-3,6-10,12-13H,4-5,11H2,1H3,(H,24,30)(H,27,28)/t18-;13-/m11/s1
InChIKeyQWFIZPLFDUXMJK-ZJZTULSYSA-N
MW900.02 g/mol
LogP6.96
Rot. Bonds9

About N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one

N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one (PubChem CID 66888590) has the molecular formula C49H49N13O5 and a molecular weight of 900.02 g/mol. Its IUPAC name is N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound NameN-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one
PubChem CID66888590
Molecular FormulaC49H49N13O5
Molecular Weight900.02 g/mol
Exact Mass899.40
IUPAC NameN-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one
SMILESCC(=O)Nc1ccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCO[C@H](C)C4)c(C)c3)n2)cc1.C[C@@H]1CN(c2ncc(Nc3nc(-c4cncnc4)cc4cc[nH]c(=O)c34)cn2)CCO1
InChIInChI=1S/C28H29N5O3.C21H20N8O2/c1-17-14-23(8-9-25(17)33-12-13-36-18(2)16-33)31-27-26-21(10-11-29-28(26)35)15-24(32-27)20-4-6-22(7-5-20)30-19(3)34;1-13-11-29(4-5-31-13)21-25-9-16(10-26-21)27-19-18-14(2-3-24-20(18)30)6-17(28-19)15-7-22-12-23-8-15/h4-11,14-15,18H,12-13,16H2,1-3H3,(H,29,35)(H,30,34)(H,31,32);2-3,6-10,12-13H,4-5,11H2,1H3,(H,24,30)(H,27,28)/t18-;13-/m11/s1
InChIKeyQWFIZPLFDUXMJK-ZJZTULSYSA-N
XLogP6.96
TPSA221.16 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.02
LogP ≤ 56.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one?
The IUPAC name of N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one (CID 66888590) is N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one?
The canonical SMILES for N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one is CC(=O)Nc1ccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCO[C@H](C)C4)c(C)c3)n2)cc1.C[C@@H]1CN(c2ncc(Nc3nc(-c4cncnc4)cc4cc[nH]c(=O)c34)cn2)CCO1.
What is the InChIKey of N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one?
The InChIKey is QWFIZPLFDUXMJK-ZJZTULSYSA-N. The full InChI is InChI=1S/C28H29N5O3.C21H20N8O2/c1-17-14-23(8-9-25(17)33-12-13-36-18(2)16-33)31-27-26-21(10-11-29-28(26)35)15-24(32-27)20-4-6-22(7-5-20)30-19(3)34;1-13-11-29(4-5-31-13)21-25-9-16(10-26-21)27-19-18-14(2-3-24-20(18)30)6-17(28-19)15-7-22-12-23-8-15/h4-11,14-15,18H,12-13,16H2,1-3H3,(H,29,35)(H,30,34)(H,31,32);2-3,6-10,12-13H,4-5,11H2,1H3,(H,24,30)(H,27,28)/t18-;13-/m11/s1.
What are the key properties of N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one?
N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one has a molecular weight of 900.02 g/mol, XLogP of 6.96, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]phenyl]acetamide;8-[[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]amino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 66888590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).