N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine

C23H29N7S — CID 138644146

IUPACN-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine
SMILESCN1CCN(c2cc(Nc3cc(C4CCCC4)[nH]n3)nc(Sc3ccccc3)n2)CC1
InChIInChI=1S/C23H29N7S/c1-29-11-13-30(14-12-29)22-16-20(25-23(26-22)31-18-9-3-2-4-10-18)24-21-15-19(27-28-21)17-7-5-6-8-17/h2-4,9-10,15-17H,5-8,11-14H2,1H3,(H2,24,25,26,27,28)
InChIKeyNZCGPZGBVIWOIY-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.50
Rot. Bonds6

About N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine

N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine (PubChem CID 138644146) has the molecular formula C23H29N7S and a molecular weight of 435.60 g/mol. Its IUPAC name is N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine
PubChem CID138644146
Molecular FormulaC23H29N7S
Molecular Weight435.60 g/mol
Exact Mass435.22
IUPAC NameN-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine
SMILESCN1CCN(c2cc(Nc3cc(C4CCCC4)[nH]n3)nc(Sc3ccccc3)n2)CC1
InChIInChI=1S/C23H29N7S/c1-29-11-13-30(14-12-29)22-16-20(25-23(26-22)31-18-9-3-2-4-10-18)24-21-15-19(27-28-21)17-7-5-6-8-17/h2-4,9-10,15-17H,5-8,11-14H2,1H3,(H2,24,25,26,27,28)
InChIKeyNZCGPZGBVIWOIY-UHFFFAOYSA-N
XLogP4.50
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine?
The IUPAC name of N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine (CID 138644146) is N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine is CN1CCN(c2cc(Nc3cc(C4CCCC4)[nH]n3)nc(Sc3ccccc3)n2)CC1.
What is the InChIKey of N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine?
The InChIKey is NZCGPZGBVIWOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7S/c1-29-11-13-30(14-12-29)22-16-20(25-23(26-22)31-18-9-3-2-4-10-18)24-21-15-19(27-28-21)17-7-5-6-8-17/h2-4,9-10,15-17H,5-8,11-14H2,1H3,(H2,24,25,26,27,28).
What are the key properties of N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine?
N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine has a molecular weight of 435.60 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 138644146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).