6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C24H31N9S — CID 25102091

IUPAC6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(C(C)(C)C)CC3)nc(Sc3ccc4c(c3)ncn4C)n2)n[nH]1
InChIInChI=1S/C24H31N9S/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)34-17-6-7-19-18(13-17)25-15-31(19)5/h6-7,12-15H,8-11H2,1-5H3,(H2,26,27,28,29,30)
InChIKeyMIDGQIQCQNKVJA-UHFFFAOYSA-N
MW477.64 g/mol
LogP4.21
Rot. Bonds5

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

6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 25102091) has the molecular formula C24H31N9S and a molecular weight of 477.64 g/mol. Its IUPAC name is 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID25102091
Molecular FormulaC24H31N9S
Molecular Weight477.64 g/mol
Exact Mass477.24
IUPAC Name6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(C(C)(C)C)CC3)nc(Sc3ccc4c(c3)ncn4C)n2)n[nH]1
InChIInChI=1S/C24H31N9S/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)34-17-6-7-19-18(13-17)25-15-31(19)5/h6-7,12-15H,8-11H2,1-5H3,(H2,26,27,28,29,30)
InChIKeyMIDGQIQCQNKVJA-UHFFFAOYSA-N
XLogP4.21
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 54.21
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-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 25102091) is 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc(Nc2cc(N3CCN(C(C)(C)C)CC3)nc(Sc3ccc4c(c3)ncn4C)n2)n[nH]1.
What is the InChIKey of 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is MIDGQIQCQNKVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9S/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)34-17-6-7-19-18(13-17)25-15-31(19)5/h6-7,12-15H,8-11H2,1-5H3,(H2,26,27,28,29,30).
What are the key properties of 6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 477.64 g/mol, XLogP of 4.21, 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-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 25102091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).