N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine

C26H29ClN6OS — CID 149428141

IUPACN-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine
SMILESCC1=Cc2c(ccc(Oc3nc(Nc4ncc(C5CCC5)s4)cc(N4CCN(C)CC4)n3)c2Cl)C1
InChIInChI=1S/C26H29ClN6OS/c1-16-12-18-6-7-20(24(27)19(18)13-16)34-25-29-22(14-23(31-25)33-10-8-32(2)9-11-33)30-26-28-15-21(35-26)17-4-3-5-17/h6-7,13-15,17H,3-5,8-12H2,1-2H3,(H,28,29,30,31)
InChIKeyYUNBMHSDJMBEKP-UHFFFAOYSA-N
MW509.08 g/mol
LogP6.10
Rot. Bonds6

About N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine

N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine (PubChem CID 149428141) has the molecular formula C26H29ClN6OS and a molecular weight of 509.08 g/mol. Its IUPAC name is N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine
PubChem CID149428141
Molecular FormulaC26H29ClN6OS
Molecular Weight509.08 g/mol
Exact Mass508.18
IUPAC NameN-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine
SMILESCC1=Cc2c(ccc(Oc3nc(Nc4ncc(C5CCC5)s4)cc(N4CCN(C)CC4)n3)c2Cl)C1
InChIInChI=1S/C26H29ClN6OS/c1-16-12-18-6-7-20(24(27)19(18)13-16)34-25-29-22(14-23(31-25)33-10-8-32(2)9-11-33)30-26-28-15-21(35-26)17-4-3-5-17/h6-7,13-15,17H,3-5,8-12H2,1-2H3,(H,28,29,30,31)
InChIKeyYUNBMHSDJMBEKP-UHFFFAOYSA-N
XLogP6.10
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.08
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine?
The IUPAC name of N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine (CID 149428141) is N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine is CC1=Cc2c(ccc(Oc3nc(Nc4ncc(C5CCC5)s4)cc(N4CCN(C)CC4)n3)c2Cl)C1.
What is the InChIKey of N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine?
The InChIKey is YUNBMHSDJMBEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6OS/c1-16-12-18-6-7-20(24(27)19(18)13-16)34-25-29-22(14-23(31-25)33-10-8-32(2)9-11-33)30-26-28-15-21(35-26)17-4-3-5-17/h6-7,13-15,17H,3-5,8-12H2,1-2H3,(H,28,29,30,31).
What are the key properties of N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine?
N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine has a molecular weight of 509.08 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine is sourced from PubChem (CID 149428141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).