(3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

C27H36N6O4 — CID 87055286

IUPAC(3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1ccc(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)cc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C27H36N6O4/c1-18-26(34)31(3)22-6-8-24(29-25(22)33(18)20-9-15-37-16-10-20)28-19-5-7-23(36-4)21(17-19)27(35)32-13-11-30(2)12-14-32/h5-8,17-18,20H,9-16H2,1-4H3,(H,28,29)/t18-/m1/s1
InChIKeyVEENWSRQYHAGGG-GOSISDBHSA-N
MW508.62 g/mol
LogP2.57
Rot. Bonds5

About (3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 87055286) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID87055286
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name(3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1ccc(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)cc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C27H36N6O4/c1-18-26(34)31(3)22-6-8-24(29-25(22)33(18)20-9-15-37-16-10-20)28-19-5-7-23(36-4)21(17-19)27(35)32-13-11-30(2)12-14-32/h5-8,17-18,20H,9-16H2,1-4H3,(H,28,29)/t18-/m1/s1
InChIKeyVEENWSRQYHAGGG-GOSISDBHSA-N
XLogP2.57
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (CID 87055286) is (3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is COc1ccc(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)cc1C(=O)N1CCN(C)CC1.
What is the InChIKey of (3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is VEENWSRQYHAGGG-GOSISDBHSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-18-26(34)31(3)22-6-8-24(29-25(22)33(18)20-9-15-37-16-10-20)28-19-5-7-23(36-4)21(17-19)27(35)32-13-11-30(2)12-14-32/h5-8,17-18,20H,9-16H2,1-4H3,(H,28,29)/t18-/m1/s1.
What are the key properties of (3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 508.62 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 87055286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).