2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide

C24H31N7O4S — CID 140689873

IUPAC2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4scc(C(=O)NC(C)(C)CO)c34)CC2)c(C)c1
InChIInChI=1S/C24H31N7O4S/c1-14-11-15(35-4)5-6-17(14)26-23(34)31-9-7-30(8-10-31)19-18-16(20(33)29-24(2,3)13-32)12-36-21(18)28-22(25)27-19/h5-6,11-12,32H,7-10,13H2,1-4H3,(H,26,34)(H,29,33)(H2,25,27,28)
InChIKeySTRCBTPDYWVOGJ-UHFFFAOYSA-N
MW513.62 g/mol
LogP2.45
Rot. Bonds6

About 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide

2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 140689873) has the molecular formula C24H31N7O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID140689873
Molecular FormulaC24H31N7O4S
Molecular Weight513.62 g/mol
Exact Mass513.22
IUPAC Name2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4scc(C(=O)NC(C)(C)CO)c34)CC2)c(C)c1
InChIInChI=1S/C24H31N7O4S/c1-14-11-15(35-4)5-6-17(14)26-23(34)31-9-7-30(8-10-31)19-18-16(20(33)29-24(2,3)13-32)12-36-21(18)28-22(25)27-19/h5-6,11-12,32H,7-10,13H2,1-4H3,(H,26,34)(H,29,33)(H2,25,27,28)
InChIKeySTRCBTPDYWVOGJ-UHFFFAOYSA-N
XLogP2.45
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-(2-amino-5-phenylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
CID 118611764
4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 140656979
4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline
CID 172748901
ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
CID 71511910
4-[2-amino-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 71514590
(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 129097013
(3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 129097051
[(3R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444202
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444235
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 71572647
N-(4-methoxy-2-methylphenyl)-4-(2-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)piperazine-1-carboxamide
CID 53184276
N-(4-methoxy-2-methylphenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 71800266

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide (CID 140689873) is 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide is COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scc(C(=O)NC(C)(C)CO)c34)CC2)c(C)c1.
What is the InChIKey of 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is STRCBTPDYWVOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O4S/c1-14-11-15(35-4)5-6-17(14)26-23(34)31-9-7-30(8-10-31)19-18-16(20(33)29-24(2,3)13-32)12-36-21(18)28-22(25)27-19/h5-6,11-12,32H,7-10,13H2,1-4H3,(H,26,34)(H,29,33)(H2,25,27,28).
What are the key properties of 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide?
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 140689873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).