1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H39N7O3S — CID 164611813

IUPAC1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)CC1
InChIInChI=1S/C31H39N7O3S/c1-4-27(39)36-16-18-37(19-17-36)28-25-20-26(42-29(25)33-31(32-28)41-21-24-6-5-11-35(24)3)22-7-9-23(10-8-22)30(40)38-14-12-34(2)13-15-38/h4,7-10,20,24H,1,5-6,11-19,21H2,2-3H3/t24-/m1/s1
InChIKeyJIDIMKHRHCWLET-XMMPIXPASA-N
MW589.77 g/mol
LogP3.05
Rot. Bonds7

About 1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 164611813) has the molecular formula C31H39N7O3S and a molecular weight of 589.77 g/mol. Its IUPAC name is 1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID164611813
Molecular FormulaC31H39N7O3S
Molecular Weight589.77 g/mol
Exact Mass589.28
IUPAC Name1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)CC1
InChIInChI=1S/C31H39N7O3S/c1-4-27(39)36-16-18-37(19-17-36)28-25-20-26(42-29(25)33-31(32-28)41-21-24-6-5-11-35(24)3)22-7-9-23(10-8-22)30(40)38-14-12-34(2)13-15-38/h4,7-10,20,24H,1,5-6,11-19,21H2,2-3H3/t24-/m1/s1
InChIKeyJIDIMKHRHCWLET-XMMPIXPASA-N
XLogP3.05
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.77
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

Biphenyl-4-yl(4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 10202847
(R)-biphenyl-4-yl(4-(2-(2,3-dihydroxypropylamino)-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 11670815
Biphenyl-4-yl(4-(6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 11955421
Biphenyl-4-yl(4-(6-ethyl-2-(piperazin-1-yl)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 11955422
Biphenyl-4-yl(4-(6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 45487842
[4-(2-Ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)piperazino](phenyl)methanone
CID 1460634
6-[(4-Benzylpiperazin-1-yl)carbonyl]-5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidine
CID 3238113
(2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 44610759
(2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide
CID 44610760
Biphenyl-4-yl(4-(6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 45487817
(4-(2-(4-Aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)(biphenyl-4-yl)methanone
CID 45487837
1-[4-[6-Ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 45487838

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 164611813) is 1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)CC1.
What is the InChIKey of 1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JIDIMKHRHCWLET-XMMPIXPASA-N. The full InChI is InChI=1S/C31H39N7O3S/c1-4-27(39)36-16-18-37(19-17-36)28-25-20-26(42-29(25)33-31(32-28)41-21-24-6-5-11-35(24)3)22-7-9-23(10-8-22)30(40)38-14-12-34(2)13-15-38/h4,7-10,20,24H,1,5-6,11-19,21H2,2-3H3/t24-/m1/s1.
What are the key properties of 1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 589.77 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164611813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).