3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide

C29H33N7O3S — CID 59262682

IUPAC3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide
SMILESCN1CCN(CCC(=O)Nc2cccc(Nc3ncc4ccc5sc(C(=O)N6CCOCC6)cc5c4n3)c2)CC1
InChIInChI=1S/C29H33N7O3S/c1-34-9-11-35(12-10-34)8-7-26(37)31-21-3-2-4-22(17-21)32-29-30-19-20-5-6-24-23(27(20)33-29)18-25(40-24)28(38)36-13-15-39-16-14-36/h2-6,17-19H,7-16H2,1H3,(H,31,37)(H,30,32,33)
InChIKeyHXILPHVITSBAAY-UHFFFAOYSA-N
MW559.70 g/mol
LogP3.64
Rot. Bonds7

About 3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide

3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide (PubChem CID 59262682) has the molecular formula C29H33N7O3S and a molecular weight of 559.70 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide
PubChem CID59262682
Molecular FormulaC29H33N7O3S
Molecular Weight559.70 g/mol
Exact Mass559.24
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide
SMILESCN1CCN(CCC(=O)Nc2cccc(Nc3ncc4ccc5sc(C(=O)N6CCOCC6)cc5c4n3)c2)CC1
InChIInChI=1S/C29H33N7O3S/c1-34-9-11-35(12-10-34)8-7-26(37)31-21-3-2-4-22(17-21)32-29-30-19-20-5-6-24-23(27(20)33-29)18-25(40-24)28(38)36-13-15-39-16-14-36/h2-6,17-19H,7-16H2,1H3,(H,31,37)(H,30,32,33)
InChIKeyHXILPHVITSBAAY-UHFFFAOYSA-N
XLogP3.64
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide (CID 59262682) is 3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide is CN1CCN(CCC(=O)Nc2cccc(Nc3ncc4ccc5sc(C(=O)N6CCOCC6)cc5c4n3)c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide?
The InChIKey is HXILPHVITSBAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3S/c1-34-9-11-35(12-10-34)8-7-26(37)31-21-3-2-4-22(17-21)32-29-30-19-20-5-6-24-23(27(20)33-29)18-25(40-24)28(38)36-13-15-39-16-14-36/h2-6,17-19H,7-16H2,1H3,(H,31,37)(H,30,32,33).
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide?
3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide has a molecular weight of 559.70 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 59262682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).