2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C28H31ClFN5S — CID 68664716

IUPAC2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(-c4cc5ccccc5s4)c(Cl)c3)ncc2F)CC1(C)C
InChIInChI=1S/C28H31ClFN5S/c1-27(2)14-19(15-28(3,4)35(27)5)32-25-22(30)16-31-26(34-25)33-18-10-11-20(21(29)13-18)24-12-17-8-6-7-9-23(17)36-24/h6-13,16,19H,14-15H2,1-5H3,(H2,31,32,33,34)
InChIKeyIVAAKOPNKFFRIC-UHFFFAOYSA-N
MW524.11 g/mol
LogP7.96
Rot. Bonds5

About 2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68664716) has the molecular formula C28H31ClFN5S and a molecular weight of 524.11 g/mol. Its IUPAC name is 2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68664716
Molecular FormulaC28H31ClFN5S
Molecular Weight524.11 g/mol
Exact Mass523.20
IUPAC Name2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(-c4cc5ccccc5s4)c(Cl)c3)ncc2F)CC1(C)C
InChIInChI=1S/C28H31ClFN5S/c1-27(2)14-19(15-28(3,4)35(27)5)32-25-22(30)16-31-26(34-25)33-18-10-11-20(21(29)13-18)24-12-17-8-6-7-9-23(17)36-24/h6-13,16,19H,14-15H2,1-5H3,(H2,31,32,33,34)
InChIKeyIVAAKOPNKFFRIC-UHFFFAOYSA-N
XLogP7.96
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.11
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68664716) is 2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CN1C(C)(C)CC(Nc2nc(Nc3ccc(-c4cc5ccccc5s4)c(Cl)c3)ncc2F)CC1(C)C.
What is the InChIKey of 2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is IVAAKOPNKFFRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5S/c1-27(2)14-19(15-28(3,4)35(27)5)32-25-22(30)16-31-26(34-25)33-18-10-11-20(21(29)13-18)24-12-17-8-6-7-9-23(17)36-24/h6-13,16,19H,14-15H2,1-5H3,(H2,31,32,33,34).
What are the key properties of 2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 524.11 g/mol, XLogP of 7.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68664716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).