3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one

C30H41N5O2S — CID 145214390

IUPAC3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one
SMILESCCC(C)=C(Nc1cc(N2CCN(C)CC2)ccc1C)c1c(NC2CCOCC2)c2c(C)csc2[nH]c1=O
InChIInChI=1S/C30H41N5O2S/c1-6-19(2)27(32-24-17-23(8-7-20(24)3)35-13-11-34(5)12-14-35)26-28(31-22-9-15-37-16-10-22)25-21(4)18-38-30(25)33-29(26)36/h7-8,17-18,22,32H,6,9-16H2,1-5H3,(H2,31,33,36)
InChIKeyAYZDHHCQXPIRSK-UHFFFAOYSA-N
MW535.76 g/mol
LogP5.80
Rot. Bonds7

About 3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one

3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 145214390) has the molecular formula C30H41N5O2S and a molecular weight of 535.76 g/mol. Its IUPAC name is 3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID145214390
Molecular FormulaC30H41N5O2S
Molecular Weight535.76 g/mol
Exact Mass535.30
IUPAC Name3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one
SMILESCCC(C)=C(Nc1cc(N2CCN(C)CC2)ccc1C)c1c(NC2CCOCC2)c2c(C)csc2[nH]c1=O
InChIInChI=1S/C30H41N5O2S/c1-6-19(2)27(32-24-17-23(8-7-20(24)3)35-13-11-34(5)12-14-35)26-28(31-22-9-15-37-16-10-22)25-21(4)18-38-30(25)33-29(26)36/h7-8,17-18,22,32H,6,9-16H2,1-5H3,(H2,31,33,36)
InChIKeyAYZDHHCQXPIRSK-UHFFFAOYSA-N
XLogP5.80
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one (CID 145214390) is 3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one is CCC(C)=C(Nc1cc(N2CCN(C)CC2)ccc1C)c1c(NC2CCOCC2)c2c(C)csc2[nH]c1=O.
What is the InChIKey of 3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is AYZDHHCQXPIRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2S/c1-6-19(2)27(32-24-17-23(8-7-20(24)3)35-13-11-34(5)12-14-35)26-28(31-22-9-15-37-16-10-22)25-21(4)18-38-30(25)33-29(26)36/h7-8,17-18,22,32H,6,9-16H2,1-5H3,(H2,31,33,36).
What are the key properties of 3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one?
3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 535.76 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-methyl-1-[2-methyl-5-(4-methylpiperazin-1-yl)anilino]but-1-enyl]-4-(oxan-4-ylamino)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 145214390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).