4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile

C24H30N6O3S — CID 10367993

IUPAC4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC#Cc3cnc(C#N)nc3NCC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H30N6O3S/c1-24(2,3)18-27-23-19(17-26-22(16-25)28-23)6-5-11-29-12-14-30(15-13-29)34(31,32)21-9-7-20(33-4)8-10-21/h7-10,17H,11-15,18H2,1-4H3,(H,26,27,28)
InChIKeyDCWYTBBRZRBYAZ-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.17
Rot. Bonds6

About 4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile

4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile (PubChem CID 10367993) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile
PubChem CID10367993
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC#Cc3cnc(C#N)nc3NCC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H30N6O3S/c1-24(2,3)18-27-23-19(17-26-22(16-25)28-23)6-5-11-29-12-14-30(15-13-29)34(31,32)21-9-7-20(33-4)8-10-21/h7-10,17H,11-15,18H2,1-4H3,(H,26,27,28)
InChIKeyDCWYTBBRZRBYAZ-UHFFFAOYSA-N
XLogP2.17
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-pyrimidin-2-ylbenzenesulfonamide
CID 669141
2-[4-(3,4-Dimethoxy-benzenesulfonyl)-piperazin-1-yl]-pyrimidine
CID 3159096
2-{4-[(4-Ethoxyphenyl)sulfonyl]-1-piperazinyl}pyrimidine
CID 6469507
Methyl 4-{[4-(2-pyrimidinyl)-1-piperazinyl]sulfonyl}phenyl ether
CID 897205
5-[(4-methoxyphenyl)sulfonyl]-N~2~,N~2~-dipropylpyrimidine-2,4-diamine
CID 53490732
N-(2-(dimethylamino)pyrimidin-5-yl)-4-methoxybenzenesulfonamide
CID 71790160
5-Methyl-4-(4-((4-(trifluoromethoxy)phenyl)sulfonyl)piperazin-1-yl)pyrimidine
CID 71795091
N-((4-(piperidin-1-yl)pyrimidin-2-yl)methyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 72718080
4-(4-((2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)sulfonyl)piperazin-1-yl)-5-methylpyrimidine
CID 71795079
4-methoxy-3-methyl-N-(2-((6-(pyridin-2-ylamino)pyrimidin-4-yl)amino)ethyl)benzenesulfonamide
CID 71800212
N-((4-(dimethylamino)pyrimidin-2-yl)methyl)-4-ethoxybenzenesulfonamide
CID 76147931
2-{4-[4-(Trifluoromethoxy)benzenesulfonyl]piperazin-1-YL}pyrimidine
CID 2990672

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile (CID 10367993) is 4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile is COc1ccc(S(=O)(=O)N2CCN(CC#Cc3cnc(C#N)nc3NCC(C)(C)C)CC2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile?
The InChIKey is DCWYTBBRZRBYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-24(2,3)18-27-23-19(17-26-22(16-25)28-23)6-5-11-29-12-14-30(15-13-29)34(31,32)21-9-7-20(33-4)8-10-21/h7-10,17H,11-15,18H2,1-4H3,(H,26,27,28).
What are the key properties of 4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile?
4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile has a molecular weight of 482.61 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 10367993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).