(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C25H28ClN7OS — CID 73388973

IUPAC(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCc1nn(C)cc1-c1cc2ncnc(N3CCN(C(=O)N[C@@H](C)c4cccc(Cl)c4)[C@H](C)C3)c2s1
InChIInChI=1S/C25H28ClN7OS/c1-15-12-32(8-9-33(15)25(34)29-16(2)18-6-5-7-19(26)10-18)24-23-21(27-14-28-24)11-22(35-23)20-13-31(4)30-17(20)3/h5-7,10-11,13-16H,8-9,12H2,1-4H3,(H,29,34)/t15-,16+/m1/s1
InChIKeyNVOCRGSSYWAHKY-CVEARBPZSA-N
MW510.07 g/mol
LogP5.03
Rot. Bonds4

About (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 73388973) has the molecular formula C25H28ClN7OS and a molecular weight of 510.07 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
PubChem CID73388973
Molecular FormulaC25H28ClN7OS
Molecular Weight510.07 g/mol
Exact Mass509.18
IUPAC Name(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCc1nn(C)cc1-c1cc2ncnc(N3CCN(C(=O)N[C@@H](C)c4cccc(Cl)c4)[C@H](C)C3)c2s1
InChIInChI=1S/C25H28ClN7OS/c1-15-12-32(8-9-33(15)25(34)29-16(2)18-6-5-7-19(26)10-18)24-23-21(27-14-28-24)11-22(35-23)20-13-31(4)30-17(20)3/h5-7,10-11,13-16H,8-9,12H2,1-4H3,(H,29,34)/t15-,16+/m1/s1
InChIKeyNVOCRGSSYWAHKY-CVEARBPZSA-N
XLogP5.03
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.07
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 73388973) is (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is Cc1nn(C)cc1-c1cc2ncnc(N3CCN(C(=O)N[C@@H](C)c4cccc(Cl)c4)[C@H](C)C3)c2s1.
What is the InChIKey of (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is NVOCRGSSYWAHKY-CVEARBPZSA-N. The full InChI is InChI=1S/C25H28ClN7OS/c1-15-12-32(8-9-33(15)25(34)29-16(2)18-6-5-7-19(26)10-18)24-23-21(27-14-28-24)11-22(35-23)20-13-31(4)30-17(20)3/h5-7,10-11,13-16H,8-9,12H2,1-4H3,(H,29,34)/t15-,16+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 510.07 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 73388973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).