6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen

C24H35N9S — CID 157496873

IUPAC6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CCN(C(C)(C)C)CC3)nc(Sc3ccc4c(cnn4C)c3)n2)n[nH]1.[H][H].[H][H]
InChIInChI=1S/C24H31N9S.2H2/c1-16-12-21(30-29-16)26-20-14-22(32-8-10-33(11-9-32)24(2,3)4)28-23(27-20)34-18-6-7-19-17(13-18)15-25-31(19)5;;/h6-7,12-15H,8-11H2,1-5H3,(H2,26,27,28,29,30);2*1H
InChIKeyBXYCASRPFMSYEO-UHFFFAOYSA-N
MW481.67 g/mol
LogP4.70
Rot. Bonds5

About 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen

6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen (PubChem CID 157496873) has the molecular formula C24H35N9S and a molecular weight of 481.67 g/mol. Its IUPAC name is 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen
PubChem CID157496873
Molecular FormulaC24H35N9S
Molecular Weight481.67 g/mol
Exact Mass481.27
IUPAC Name6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CCN(C(C)(C)C)CC3)nc(Sc3ccc4c(cnn4C)c3)n2)n[nH]1.[H][H].[H][H]
InChIInChI=1S/C24H31N9S.2H2/c1-16-12-21(30-29-16)26-20-14-22(32-8-10-33(11-9-32)24(2,3)4)28-23(27-20)34-18-6-7-19-17(13-18)15-25-31(19)5;;/h6-7,12-15H,8-11H2,1-5H3,(H2,26,27,28,29,30);2*1H
InChIKeyBXYCASRPFMSYEO-UHFFFAOYSA-N
XLogP4.70
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen?
The IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen (CID 157496873) is 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen is Cc1cc(Nc2cc(N3CCN(C(C)(C)C)CC3)nc(Sc3ccc4c(cnn4C)c3)n2)n[nH]1.[H][H].[H][H].
What is the InChIKey of 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen?
The InChIKey is BXYCASRPFMSYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9S.2H2/c1-16-12-21(30-29-16)26-20-14-22(32-8-10-33(11-9-32)24(2,3)4)28-23(27-20)34-18-6-7-19-17(13-18)15-25-31(19)5;;/h6-7,12-15H,8-11H2,1-5H3,(H2,26,27,28,29,30);2*1H.
What are the key properties of 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen?
6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen has a molecular weight of 481.67 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 157496873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).