4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C20H24N6O3S — CID 69182272

IUPAC4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESN#Cc1cnc(Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)nc1NCC1CC1
InChIInChI=1S/C20H24N6O3S/c21-10-15-12-23-20(26-19(15)22-11-14-3-4-14)25-16-5-7-18(8-6-16)30(27,28)24-13-17-2-1-9-29-17/h5-8,12,14,17,24H,1-4,9,11,13H2,(H2,22,23,25,26)
InChIKeyPISXNTPBPNFMQO-UHFFFAOYSA-N
MW428.52 g/mol
LogP2.37
Rot. Bonds9

About 4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 69182272) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID69182272
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESN#Cc1cnc(Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)nc1NCC1CC1
InChIInChI=1S/C20H24N6O3S/c21-10-15-12-23-20(26-19(15)22-11-14-3-4-14)25-16-5-7-18(8-6-16)30(27,28)24-13-17-2-1-9-29-17/h5-8,12,14,17,24H,1-4,9,11,13H2,(H2,22,23,25,26)
InChIKeyPISXNTPBPNFMQO-UHFFFAOYSA-N
XLogP2.37
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide with MolForge

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Related Compounds

5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 162732560
6-chloro-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
CID 7124105
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966425
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-(oxan-4-ylmethylsulfonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 130460889
N-(oxolan-2-ylmethyl)pyridine-3-sulfonamide
CID 110865617
4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 25040936
4-[[5-cyano-4-(cyclopentylmethoxy)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090124
N-[[(2R)-oxolan-2-yl]methyl]-4-[(pyrazin-2-ylamino)methyl]benzenesulfonamide
CID 125145307
1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide
CID 644660

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 69182272) is 4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide is N#Cc1cnc(Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)nc1NCC1CC1.
What is the InChIKey of 4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is PISXNTPBPNFMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c21-10-15-12-23-20(26-19(15)22-11-14-3-4-14)25-16-5-7-18(8-6-16)30(27,28)24-13-17-2-1-9-29-17/h5-8,12,14,17,24H,1-4,9,11,13H2,(H2,22,23,25,26).
What are the key properties of 4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 428.52 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 69182272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).