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

C24H26FN7OS — CID 73388807

IUPAC(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide
SMILESCc1nn(C)cc1-c1cc2ncnc(N3CCN(C(=O)NCc4ccc(F)cc4)[C@H](C)C3)c2s1
InChIInChI=1S/C24H26FN7OS/c1-15-12-31(8-9-32(15)24(33)26-11-17-4-6-18(25)7-5-17)23-22-20(27-14-28-23)10-21(34-22)19-13-30(3)29-16(19)2/h4-7,10,13-15H,8-9,11-12H2,1-3H3,(H,26,33)/t15-/m1/s1
InChIKeyKPTRXAFJAWLXNC-OAHLLOKOSA-N
MW479.59 g/mol
LogP3.96
Rot. Bonds4

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

(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide (PubChem CID 73388807) has the molecular formula C24H26FN7OS and a molecular weight of 479.59 g/mol. Its IUPAC name is (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide
PubChem CID73388807
Molecular FormulaC24H26FN7OS
Molecular Weight479.59 g/mol
Exact Mass479.19
IUPAC Name(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide
SMILESCc1nn(C)cc1-c1cc2ncnc(N3CCN(C(=O)NCc4ccc(F)cc4)[C@H](C)C3)c2s1
InChIInChI=1S/C24H26FN7OS/c1-15-12-31(8-9-32(15)24(33)26-11-17-4-6-18(25)7-5-17)23-22-20(27-14-28-23)10-21(34-22)19-13-30(3)29-16(19)2/h4-7,10,13-15H,8-9,11-12H2,1-3H3,(H,26,33)/t15-/m1/s1
InChIKeyKPTRXAFJAWLXNC-OAHLLOKOSA-N
XLogP3.96
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide (CID 73388807) is (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide is Cc1nn(C)cc1-c1cc2ncnc(N3CCN(C(=O)NCc4ccc(F)cc4)[C@H](C)C3)c2s1.
What is the InChIKey of (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is KPTRXAFJAWLXNC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26FN7OS/c1-15-12-31(8-9-32(15)24(33)26-11-17-4-6-18(25)7-5-17)23-22-20(27-14-28-23)10-21(34-22)19-13-30(3)29-16(19)2/h4-7,10,13-15H,8-9,11-12H2,1-3H3,(H,26,33)/t15-/m1/s1.
What are the key properties of (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide?
(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 479.59 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 73388807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).