N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide

C27H34ClN5O3S — CID 58603425

IUPACN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCC1CCCCN1)Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C27H34ClN5O3S/c1-37(35,36)33(16-12-23-7-2-3-13-29-23)19-21-5-4-6-22(17-21)25-11-15-31-27(32-25)30-14-10-20-8-9-26(34)24(28)18-20/h4-6,8-9,11,15,17-18,23,29,34H,2-3,7,10,12-14,16,19H2,1H3,(H,30,31,32)
InChIKeyFADYODGMEQKOOT-UHFFFAOYSA-N
MW544.12 g/mol
LogP4.45
Rot. Bonds11

About N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide

N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide (PubChem CID 58603425) has the molecular formula C27H34ClN5O3S and a molecular weight of 544.12 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide
PubChem CID58603425
Molecular FormulaC27H34ClN5O3S
Molecular Weight544.12 g/mol
Exact Mass543.21
IUPAC NameN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCC1CCCCN1)Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C27H34ClN5O3S/c1-37(35,36)33(16-12-23-7-2-3-13-29-23)19-21-5-4-6-22(17-21)25-11-15-31-27(32-25)30-14-10-20-8-9-26(34)24(28)18-20/h4-6,8-9,11,15,17-18,23,29,34H,2-3,7,10,12-14,16,19H2,1H3,(H,30,31,32)
InChIKeyFADYODGMEQKOOT-UHFFFAOYSA-N
XLogP4.45
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.12
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide?
The IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide (CID 58603425) is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide is CS(=O)(=O)N(CCC1CCCCN1)Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1.
What is the InChIKey of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide?
The InChIKey is FADYODGMEQKOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3S/c1-37(35,36)33(16-12-23-7-2-3-13-29-23)19-21-5-4-6-22(17-21)25-11-15-31-27(32-25)30-14-10-20-8-9-26(34)24(28)18-20/h4-6,8-9,11,15,17-18,23,29,34H,2-3,7,10,12-14,16,19H2,1H3,(H,30,31,32).
What are the key properties of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide?
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide has a molecular weight of 544.12 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(2-piperidin-2-ylethyl)methanesulfonamide is sourced from PubChem (CID 58603425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).