4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C21H23F2N5OS — CID 154963463

IUPAC4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2ccncc2)sc2ncnc(N(C)C3CCC(F)(F)CC3)c12
InChIInChI=1S/C21H23F2N5OS/c1-13-16-18(28(2)15-3-7-21(22,23)8-4-15)26-12-27-20(16)30-17(13)19(29)25-11-14-5-9-24-10-6-14/h5-6,9-10,12,15H,3-4,7-8,11H2,1-2H3,(H,25,29)
InChIKeyBDSSZIJFRSKNJY-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.34
Rot. Bonds5

About 4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 154963463) has the molecular formula C21H23F2N5OS and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID154963463
Molecular FormulaC21H23F2N5OS
Molecular Weight431.51 g/mol
Exact Mass431.16
IUPAC Name4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2ccncc2)sc2ncnc(N(C)C3CCC(F)(F)CC3)c12
InChIInChI=1S/C21H23F2N5OS/c1-13-16-18(28(2)15-3-7-21(22,23)8-4-15)26-12-27-20(16)30-17(13)19(29)25-11-14-5-9-24-10-6-14/h5-6,9-10,12,15H,3-4,7-8,11H2,1-2H3,(H,25,29)
InChIKeyBDSSZIJFRSKNJY-UHFFFAOYSA-N
XLogP4.34
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363810
4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46363803
4-[cyclohexyl(methyl)amino]-N-(3-ethoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 53299143
N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363786
5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-c]pyridazine-6-carboxamide
CID 123819219
4-(ethylamino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26340424
4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757
5-methyl-N-(2-pyridin-4-ylethyl)-4-[[(1R)-1-thiophen-2-ylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42247445
5-methyl-N-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344683
4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585759
5-methyl-N-(3-pyridin-4-ylpropyl)-4-(1-thiophen-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45198809
2-cyclopropyl-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110694330

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 154963463) is 4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCc2ccncc2)sc2ncnc(N(C)C3CCC(F)(F)CC3)c12.
What is the InChIKey of 4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BDSSZIJFRSKNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5OS/c1-13-16-18(28(2)15-3-7-21(22,23)8-4-15)26-12-27-20(16)30-17(13)19(29)25-11-14-5-9-24-10-6-14/h5-6,9-10,12,15H,3-4,7-8,11H2,1-2H3,(H,25,29).
What are the key properties of 4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 154963463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).