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

C25H25ClN6O2S — CID 6162995

IUPACN-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)cc1Cl
InChIInChI=1S/C25H25ClN6O2S/c1-15-21-23(32-12-10-31(11-13-32)20-6-4-5-9-27-20)28-16(2)29-25(21)35-22(15)24(33)30-17-7-8-19(34-3)18(26)14-17/h4-9,14H,10-13H2,1-3H3,(H,30,33)
InChIKeyQLYVYFUTFFUSAN-UHFFFAOYSA-N
MW509.04 g/mol
LogP4.94
Rot. Bonds5

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

N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 6162995) has the molecular formula C25H25ClN6O2S and a molecular weight of 509.04 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID6162995
Molecular FormulaC25H25ClN6O2S
Molecular Weight509.04 g/mol
Exact Mass508.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)cc1Cl
InChIInChI=1S/C25H25ClN6O2S/c1-15-21-23(32-12-10-31(11-13-32)20-6-4-5-9-27-20)28-16(2)29-25(21)35-22(15)24(33)30-17-7-8-19(34-3)18(26)14-17/h4-9,14H,10-13H2,1-3H3,(H,30,33)
InChIKeyQLYVYFUTFFUSAN-UHFFFAOYSA-N
XLogP4.94
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.04
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 6162995) is N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QLYVYFUTFFUSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2S/c1-15-21-23(32-12-10-31(11-13-32)20-6-4-5-9-27-20)28-16(2)29-25(21)35-22(15)24(33)30-17-7-8-19(34-3)18(26)14-17/h4-9,14H,10-13H2,1-3H3,(H,30,33).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 509.04 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 6162995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).