N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide

C22H23N5O3S — CID 3234727

IUPACN-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCOc1ccc2[nH]cc(CCNc3ccnc(-c4cccc(NS(C)(=O)=O)c4)n3)c2c1
InChIInChI=1S/C22H23N5O3S/c1-30-18-6-7-20-19(13-18)16(14-25-20)8-10-23-21-9-11-24-22(26-21)15-4-3-5-17(12-15)27-31(2,28)29/h3-7,9,11-14,25,27H,8,10H2,1-2H3,(H,23,24,26)
InChIKeyCHFAKDLEJQNOSM-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.66
Rot. Bonds8

About N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide

N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide (PubChem CID 3234727) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide
PubChem CID3234727
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCOc1ccc2[nH]cc(CCNc3ccnc(-c4cccc(NS(C)(=O)=O)c4)n3)c2c1
InChIInChI=1S/C22H23N5O3S/c1-30-18-6-7-20-19(13-18)16(14-25-20)8-10-23-21-9-11-24-22(26-21)15-4-3-5-17(12-15)27-31(2,28)29/h3-7,9,11-14,25,27H,8,10H2,1-2H3,(H,23,24,26)
InChIKeyCHFAKDLEJQNOSM-UHFFFAOYSA-N
XLogP3.66
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide (CID 3234727) is N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide is COc1ccc2[nH]cc(CCNc3ccnc(-c4cccc(NS(C)(=O)=O)c4)n3)c2c1.
What is the InChIKey of N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide?
The InChIKey is CHFAKDLEJQNOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-30-18-6-7-20-19(13-18)16(14-25-20)8-10-23-21-9-11-24-22(26-21)15-4-3-5-17(12-15)27-31(2,28)29/h3-7,9,11-14,25,27H,8,10H2,1-2H3,(H,23,24,26).
What are the key properties of N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide?
N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide has a molecular weight of 437.53 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3234727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).