N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide

C17H21N5O3S — CID 70306369

IUPACN-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)Cc1cc(N)nc(-c2ccc(NC(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C17H21N5O3S/c1-26(24,25)11-14-10-15(18)21-16(19-14)12-4-6-13(7-5-12)20-17(23)22-8-2-3-9-22/h4-7,10H,2-3,8-9,11H2,1H3,(H,20,23)(H2,18,19,21)
InChIKeyCDRQXAYJKBJLTR-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.90
Rot. Bonds4

About N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide

N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 70306369) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
PubChem CID70306369
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)Cc1cc(N)nc(-c2ccc(NC(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C17H21N5O3S/c1-26(24,25)11-14-10-15(18)21-16(19-14)12-4-6-13(7-5-12)20-17(23)22-8-2-3-9-22/h4-7,10H,2-3,8-9,11H2,1H3,(H,20,23)(H2,18,19,21)
InChIKeyCDRQXAYJKBJLTR-UHFFFAOYSA-N
XLogP1.90
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 70275853
1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea
CID 70305483
N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 71970733
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 70305788
N-[4-(sulfamoylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161755
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 59379905
4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
CID 1476707
1-(2-hydroxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 68707716
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
N-(4-sulfamoylphenyl)azocane-1-carboxamide
CID 17414007
N-[4-[4-[(1R)-1-aminoethyl]phenyl]phenyl]pyrrolidine-1-carboxamide
CID 172895010

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide (CID 70306369) is N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide is CS(=O)(=O)Cc1cc(N)nc(-c2ccc(NC(=O)N3CCCC3)cc2)n1.
What is the InChIKey of N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is CDRQXAYJKBJLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-26(24,25)11-14-10-15(18)21-16(19-14)12-4-6-13(7-5-12)20-17(23)22-8-2-3-9-22/h4-7,10H,2-3,8-9,11H2,1H3,(H,20,23)(H2,18,19,21).
What are the key properties of N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?
N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70306369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).