5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C25H27N5O2S2 — CID 45242480

IUPAC5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC(C)c2nccs2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12
InChIInChI=1S/C25H27N5O2S2/c1-16-19-21(27-14-25(8-11-32-12-9-25)18-6-4-3-5-7-18)28-15-29-24(19)34-20(16)22(31)30-17(2)23-26-10-13-33-23/h3-7,10,13,15,17H,8-9,11-12,14H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyOEFGCLGJNQOOEF-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.11
Rot. Bonds7

About 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 45242480) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID45242480
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC Name5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC(C)c2nccs2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12
InChIInChI=1S/C25H27N5O2S2/c1-16-19-21(27-14-25(8-11-32-12-9-25)18-6-4-3-5-7-18)28-15-29-24(19)34-20(16)22(31)30-17(2)23-26-10-13-33-23/h3-7,10,13,15,17H,8-9,11-12,14H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyOEFGCLGJNQOOEF-UHFFFAOYSA-N
XLogP5.11
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 118760154
N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26343814
4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 45243788
N-(3-ethoxypropyl)-5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26316209
N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42370274
4-(furan-2-ylmethylamino)-5-methyl-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26326223
N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 19578460
N-[(4-phenyloxan-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 19578445
5-methyl-N-[(1-morpholin-4-ylcyclopentyl)methyl]-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26349314
4-(1-benzothiophen-2-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42471704
N-tert-butyl-5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26357864
N-[(2R)-1-methoxypropan-2-yl]-5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42430333

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 45242480) is 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC(C)c2nccs2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12.
What is the InChIKey of 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OEFGCLGJNQOOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-16-19-21(27-14-25(8-11-32-12-9-25)18-6-4-3-5-7-18)28-15-29-24(19)34-20(16)22(31)30-17(2)23-26-10-13-33-23/h3-7,10,13,15,17H,8-9,11-12,14H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 493.66 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 45242480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).