N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide

C26H33N7O4S — CID 170724893

IUPACN-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NS(=O)(=O)c3cc(OC)ccn3)cc2)nc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C26H33N7O4S/c1-16(2)33-13-10-20(11-14-33)37-26-23(17(3)27)24(28)30-25(31-26)18-5-7-19(8-6-18)32-38(34,35)22-15-21(36-4)9-12-29-22/h5-9,12,15-16,20,27,32H,10-11,13-14H2,1-4H3,(H2,28,30,31)/b27-17+
InChIKeyBEKOCWAOJPSUNI-WPWMEQJKSA-N
MW539.66 g/mol
LogP3.57
Rot. Bonds9

About N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide

N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide (PubChem CID 170724893) has the molecular formula C26H33N7O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide
PubChem CID170724893
Molecular FormulaC26H33N7O4S
Molecular Weight539.66 g/mol
Exact Mass539.23
IUPAC NameN-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NS(=O)(=O)c3cc(OC)ccn3)cc2)nc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C26H33N7O4S/c1-16(2)33-13-10-20(11-14-33)37-26-23(17(3)27)24(28)30-25(31-26)18-5-7-19(8-6-18)32-38(34,35)22-15-21(36-4)9-12-29-22/h5-9,12,15-16,20,27,32H,10-11,13-14H2,1-4H3,(H2,28,30,31)/b27-17+
InChIKeyBEKOCWAOJPSUNI-WPWMEQJKSA-N
XLogP3.57
TPSA156.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine
CID 170724991
N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 164580940
2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine
CID 164580778
5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen
CID 164581048
2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine
CID 164580754
2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane
CID 170724890
N-(5-aminopentyl)-N-[4-[4-amino-6-(1-propan-2-ylpiperidin-4-yl)oxy-5-prop-1-en-2-ylpyrimidin-2-yl]phenyl]hydroxylamine
CID 164581088
2,5-difluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 86268989
2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine
CID 170725047
4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 164580874
2-fluoro-N-[(4-methoxy-2-pyridinyl)sulfanyl]-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline
CID 170725004
N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide
CID 164580782

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide?
The IUPAC name of N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide (CID 170724893) is N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide.
What is the SMILES notation for N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide?
The canonical SMILES for N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide is [H]/N=C(\C)c1c(N)nc(-c2ccc(NS(=O)(=O)c3cc(OC)ccn3)cc2)nc1OC1CCN(C(C)C)CC1.
What is the InChIKey of N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide?
The InChIKey is BEKOCWAOJPSUNI-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H33N7O4S/c1-16(2)33-13-10-20(11-14-33)37-26-23(17(3)27)24(28)30-25(31-26)18-5-7-19(8-6-18)32-38(34,35)22-15-21(36-4)9-12-29-22/h5-9,12,15-16,20,27,32H,10-11,13-14H2,1-4H3,(H2,28,30,31)/b27-17+.
What are the key properties of N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide?
N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide has a molecular weight of 539.66 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide is sourced from PubChem (CID 170724893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).