5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine

C26H32ClN5O3S2 — CID 129120340

IUPAC5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(C2=CCN(C(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H32ClN5O3S2/c1-16(2)32-11-8-18(9-12-32)19-6-7-21(23(14-19)35-5)30-26-28-15-20(27)24(31-26)29-22-10-13-36-25(22)37(33,34)17(3)4/h6-8,10,13-17H,9,11-12H2,1-5H3,(H2,28,29,30,31)
InChIKeyDUSIRVCFIUGGLS-UHFFFAOYSA-N
MW562.16 g/mol
LogP6.37
Rot. Bonds9

About 5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine (PubChem CID 129120340) has the molecular formula C26H32ClN5O3S2 and a molecular weight of 562.16 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
PubChem CID129120340
Molecular FormulaC26H32ClN5O3S2
Molecular Weight562.16 g/mol
Exact Mass561.16
IUPAC Name5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(C2=CCN(C(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H32ClN5O3S2/c1-16(2)32-11-8-18(9-12-32)19-6-7-21(23(14-19)35-5)30-26-28-15-20(27)24(31-26)29-22-10-13-36-25(22)37(33,34)17(3)4/h6-8,10,13-17H,9,11-12H2,1-5H3,(H2,28,29,30,31)
InChIKeyDUSIRVCFIUGGLS-UHFFFAOYSA-N
XLogP6.37
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.16
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine (CID 129120340) is 5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine is COc1cc(C2=CCN(C(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
The InChIKey is DUSIRVCFIUGGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3S2/c1-16(2)32-11-8-18(9-12-32)19-6-7-21(23(14-19)35-5)30-26-28-15-20(27)24(31-26)29-22-10-13-36-25(22)37(33,34)17(3)4/h6-8,10,13-17H,9,11-12H2,1-5H3,(H2,28,29,30,31).
What are the key properties of 5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine has a molecular weight of 562.16 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129120340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).