N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C27H33N5O3S — CID 25101583

IUPACN-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(Nc2cc(-c3cccc(CN4CCOCC4)c3)ncn2)cc1)NC1CCCC1
InChIInChI=1S/C27H33N5O3S/c33-36(34,31-25-6-1-2-7-25)19-21-8-10-24(11-9-21)30-27-17-26(28-20-29-27)23-5-3-4-22(16-23)18-32-12-14-35-15-13-32/h3-5,8-11,16-17,20,25,31H,1-2,6-7,12-15,18-19H2,(H,28,29,30)
InChIKeyILVHQBLVWXOUIQ-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.08
Rot. Bonds9

About N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 25101583) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID25101583
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC NameN-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(Nc2cc(-c3cccc(CN4CCOCC4)c3)ncn2)cc1)NC1CCCC1
InChIInChI=1S/C27H33N5O3S/c33-36(34,31-25-6-1-2-7-25)19-21-8-10-24(11-9-21)30-27-17-26(28-20-29-27)23-5-3-4-22(16-23)18-32-12-14-35-15-13-32/h3-5,8-11,16-17,20,25,31H,1-2,6-7,12-15,18-19H2,(H,28,29,30)
InChIKeyILVHQBLVWXOUIQ-UHFFFAOYSA-N
XLogP4.08
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 25101583) is N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is O=S(=O)(Cc1ccc(Nc2cc(-c3cccc(CN4CCOCC4)c3)ncn2)cc1)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is ILVHQBLVWXOUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c33-36(34,31-25-6-1-2-7-25)19-21-8-10-24(11-9-21)30-27-17-26(28-20-29-27)23-5-3-4-22(16-23)18-32-12-14-35-15-13-32/h3-5,8-11,16-17,20,25,31H,1-2,6-7,12-15,18-19H2,(H,28,29,30).
What are the key properties of N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 507.66 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 25101583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).