5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine

C25H33ClN6O3S2 — CID 129120300

IUPAC5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H33ClN6O3S2/c1-16(2)37(33,34)24-21(10-13-36-24)28-23-19(26)15-27-25(30-23)29-20-7-6-18(14-22(20)35-5)32-11-8-17(9-12-32)31(3)4/h6-7,10,13-17H,8-9,11-12H2,1-5H3,(H2,27,28,29,30)
InChIKeyRGAJGLYVWOWAQL-UHFFFAOYSA-N
MW565.17 g/mol
LogP5.40
Rot. Bonds9

About 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine (PubChem CID 129120300) has the molecular formula C25H33ClN6O3S2 and a molecular weight of 565.17 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
PubChem CID129120300
Molecular FormulaC25H33ClN6O3S2
Molecular Weight565.17 g/mol
Exact Mass564.17
IUPAC Name5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H33ClN6O3S2/c1-16(2)37(33,34)24-21(10-13-36-24)28-23-19(26)15-27-25(30-23)29-20-7-6-18(14-22(20)35-5)32-11-8-17(9-12-32)31(3)4/h6-7,10,13-17H,8-9,11-12H2,1-5H3,(H2,27,28,29,30)
InChIKeyRGAJGLYVWOWAQL-UHFFFAOYSA-N
XLogP5.40
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.17
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine (CID 129120300) is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
The InChIKey is RGAJGLYVWOWAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O3S2/c1-16(2)37(33,34)24-21(10-13-36-24)28-23-19(26)15-27-25(30-23)29-20-7-6-18(14-22(20)35-5)32-11-8-17(9-12-32)31(3)4/h6-7,10,13-17H,8-9,11-12H2,1-5H3,(H2,27,28,29,30).
What are the key properties of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine has a molecular weight of 565.17 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129120300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).