4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide

C27H31N6O3PS — CID 155540664

IUPAC4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide
SMILESCOc1cc(C(=O)NC2CCNCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2sccc2n1
InChIInChI=1S/C27H31N6O3PS/c1-36-22-16-17(26(34)29-18-10-13-28-14-11-18)8-9-19(22)31-27-32-21-12-15-38-24(21)25(33-27)30-20-6-4-5-7-23(20)37(2,3)35/h4-9,12,15-16,18,28H,10-11,13-14H2,1-3H3,(H,29,34)(H2,30,31,32,33)
InChIKeyKMMBRXQQRACCLO-UHFFFAOYSA-N
MW550.63 g/mol
LogP4.92
Rot. Bonds8

About 4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide

4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide (PubChem CID 155540664) has the molecular formula C27H31N6O3PS and a molecular weight of 550.63 g/mol. Its IUPAC name is 4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide
PubChem CID155540664
Molecular FormulaC27H31N6O3PS
Molecular Weight550.63 g/mol
Exact Mass550.19
IUPAC Name4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide
SMILESCOc1cc(C(=O)NC2CCNCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2sccc2n1
InChIInChI=1S/C27H31N6O3PS/c1-36-22-16-17(26(34)29-18-10-13-28-14-11-18)8-9-19(22)31-27-32-21-12-15-38-24(21)25(33-27)30-20-6-4-5-7-23(20)37(2,3)35/h4-9,12,15-16,18,28H,10-11,13-14H2,1-3H3,(H,29,34)(H2,30,31,32,33)
InChIKeyKMMBRXQQRACCLO-UHFFFAOYSA-N
XLogP4.92
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide?
The IUPAC name of 4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide (CID 155540664) is 4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide?
The canonical SMILES for 4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide is COc1cc(C(=O)NC2CCNCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2sccc2n1.
What is the InChIKey of 4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide?
The InChIKey is KMMBRXQQRACCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N6O3PS/c1-36-22-16-17(26(34)29-18-10-13-28-14-11-18)8-9-19(22)31-27-32-21-12-15-38-24(21)25(33-27)30-20-6-4-5-7-23(20)37(2,3)35/h4-9,12,15-16,18,28H,10-11,13-14H2,1-3H3,(H,29,34)(H2,30,31,32,33).
What are the key properties of 4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide?
4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide has a molecular weight of 550.63 g/mol, XLogP of 4.92, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-dimethylphosphorylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 155540664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).