5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C26H33ClN6O3S — CID 45482628

IUPAC5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCNC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)CC1
InChIInChI=1S/C26H33ClN6O3S/c1-17(2)37(34,35)24-8-6-5-7-22(24)30-25-20(27)16-29-26(32-25)31-21-10-9-19(15-23(21)36-4)33-13-11-18(28-3)12-14-33/h5-10,15-18,28H,11-14H2,1-4H3,(H2,29,30,31,32)
InChIKeyQMPDIVCUYSILPX-UHFFFAOYSA-N
MW545.11 g/mol
LogP5.00
Rot. Bonds9

About 5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 45482628) has the molecular formula C26H33ClN6O3S and a molecular weight of 545.11 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID45482628
Molecular FormulaC26H33ClN6O3S
Molecular Weight545.11 g/mol
Exact Mass544.20
IUPAC Name5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCNC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)CC1
InChIInChI=1S/C26H33ClN6O3S/c1-17(2)37(34,35)24-8-6-5-7-22(24)30-25-20(27)16-29-26(32-25)31-21-10-9-19(15-23(21)36-4)33-13-11-18(28-3)12-14-33/h5-10,15-18,28H,11-14H2,1-4H3,(H2,29,30,31,32)
InChIKeyQMPDIVCUYSILPX-UHFFFAOYSA-N
XLogP5.00
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.11
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 45482628) is 5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CNC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)CC1.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is QMPDIVCUYSILPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O3S/c1-17(2)37(34,35)24-8-6-5-7-22(24)30-25-20(27)16-29-26(32-25)31-21-10-9-19(15-23(21)36-4)33-13-11-18(28-3)12-14-33/h5-10,15-18,28H,11-14H2,1-4H3,(H2,29,30,31,32).
What are the key properties of 5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 545.11 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 45482628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).