2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C30H28N6O2S — CID 4608199

IUPAC2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)sc2n1
InChIInChI=1S/C30H28N6O2S/c1-20-26-28(36-18-16-35(17-19-36)25-10-6-7-15-31-25)32-21(2)33-30(26)39-27(20)29(37)34-22-11-13-24(14-12-22)38-23-8-4-3-5-9-23/h3-15H,16-19H2,1-2H3,(H,34,37)
InChIKeySUKATXXJBFANAC-UHFFFAOYSA-N
MW536.66 g/mol
LogP6.07
Rot. Bonds6

About 2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4608199) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is 2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4608199
Molecular FormulaC30H28N6O2S
Molecular Weight536.66 g/mol
Exact Mass536.20
IUPAC Name2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)sc2n1
InChIInChI=1S/C30H28N6O2S/c1-20-26-28(36-18-16-35(17-19-36)25-10-6-7-15-31-25)32-21(2)33-30(26)39-27(20)29(37)34-22-11-13-24(14-12-22)38-23-8-4-3-5-9-23/h3-15H,16-19H2,1-2H3,(H,34,37)
InChIKeySUKATXXJBFANAC-UHFFFAOYSA-N
XLogP6.07
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 4608199) is 2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)sc2n1.
What is the InChIKey of 2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SUKATXXJBFANAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-20-26-28(36-18-16-35(17-19-36)25-10-6-7-15-31-25)32-21(2)33-30(26)39-27(20)29(37)34-22-11-13-24(14-12-22)38-23-8-4-3-5-9-23/h3-15H,16-19H2,1-2H3,(H,34,37).
What are the key properties of 2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(4-phenoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4608199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).