N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide

C26H33N5O3S — CID 67044724

IUPACN-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCOc1ccc(-c2ccnc(NC(C)c3ccccc3)n2)cc1CN(C1CCNCC1)S(C)(=O)=O
InChIInChI=1S/C26H33N5O3S/c1-19(20-7-5-4-6-8-20)29-26-28-16-13-24(30-26)21-9-10-25(34-2)22(17-21)18-31(35(3,32)33)23-11-14-27-15-12-23/h4-10,13,16-17,19,23,27H,11-12,14-15,18H2,1-3H3,(H,28,29,30)
InChIKeyPQIFGVPHFMOZJK-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.84
Rot. Bonds9

About N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide

N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 67044724) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
PubChem CID67044724
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC NameN-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCOc1ccc(-c2ccnc(NC(C)c3ccccc3)n2)cc1CN(C1CCNCC1)S(C)(=O)=O
InChIInChI=1S/C26H33N5O3S/c1-19(20-7-5-4-6-8-20)29-26-28-16-13-24(30-26)21-9-10-25(34-2)22(17-21)18-31(35(3,32)33)23-11-14-27-15-12-23/h4-10,13,16-17,19,23,27H,11-12,14-15,18H2,1-3H3,(H,28,29,30)
InChIKeyPQIFGVPHFMOZJK-UHFFFAOYSA-N
XLogP3.84
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 67044724) is N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is COc1ccc(-c2ccnc(NC(C)c3ccccc3)n2)cc1CN(C1CCNCC1)S(C)(=O)=O.
What is the InChIKey of N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is PQIFGVPHFMOZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-19(20-7-5-4-6-8-20)29-26-28-16-13-24(30-26)21-9-10-25(34-2)22(17-21)18-31(35(3,32)33)23-11-14-27-15-12-23/h4-10,13,16-17,19,23,27H,11-12,14-15,18H2,1-3H3,(H,28,29,30).
What are the key properties of N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 495.65 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methoxy-5-[2-(1-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 67044724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).