4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C25H30FN5O3S — CID 58413210

IUPAC4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CCN(C)CC2)sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCOC3)c12
InChIInChI=1S/C25H30FN5O3S/c1-15-21-23(30-19-6-5-16(26)12-20(19)34-18-4-3-11-33-13-18)27-14-28-25(21)35-22(15)24(32)29-17-7-9-31(2)10-8-17/h5-6,12,14,17-18H,3-4,7-11,13H2,1-2H3,(H,29,32)(H,27,28,30)/t18-/m1/s1
InChIKeyALPPDPLXYIGCSW-GOSISDBHSA-N
MW499.61 g/mol
LogP4.26
Rot. Bonds6

About 4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413210) has the molecular formula C25H30FN5O3S and a molecular weight of 499.61 g/mol. Its IUPAC name is 4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58413210
Molecular FormulaC25H30FN5O3S
Molecular Weight499.61 g/mol
Exact Mass499.21
IUPAC Name4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CCN(C)CC2)sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCOC3)c12
InChIInChI=1S/C25H30FN5O3S/c1-15-21-23(30-19-6-5-16(26)12-20(19)34-18-4-3-11-33-13-18)27-14-28-25(21)35-22(15)24(32)29-17-7-9-31(2)10-8-17/h5-6,12,14,17-18H,3-4,7-11,13H2,1-2H3,(H,29,32)(H,27,28,30)/t18-/m1/s1
InChIKeyALPPDPLXYIGCSW-GOSISDBHSA-N
XLogP4.26
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 159191106
N-cyclopropyl-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 76779381
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 53373805
(2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413023
methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786
4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46182081
4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421506
4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 67389956
4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421486
4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58421528
4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413027
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 58413210) is 4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC2CCN(C)CC2)sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCOC3)c12.
What is the InChIKey of 4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ALPPDPLXYIGCSW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-15-21-23(30-19-6-5-16(26)12-20(19)34-18-4-3-11-33-13-18)27-14-28-25(21)35-22(15)24(32)29-17-7-9-31(2)10-8-17/h5-6,12,14,17-18H,3-4,7-11,13H2,1-2H3,(H,29,32)(H,27,28,30)/t18-/m1/s1.
What are the key properties of 4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 499.61 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[(3R)-oxan-3-yl]oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).