N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine

C24H26F2N8O3S — CID 137103886

IUPACN-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine
SMILES[H]/N=C(/c1ccnc(Nc2cc([N+](=O)[O-])c(N3CC4(CCCN4C)C3)cc2OC(F)F)n1)c1sccc1NC
InChIInChI=1S/C24H26F2N8O3S/c1-28-15-5-9-38-21(15)20(27)14-4-7-29-23(30-14)31-16-10-18(34(35)36)17(11-19(16)37-22(25)26)33-12-24(13-33)6-3-8-32(24)2/h4-5,7,9-11,22,27-28H,3,6,8,12-13H2,1-2H3,(H,29,30,31)/b27-20-
InChIKeyADQNKSUZBAWDAK-OOAXWGSJSA-N
MW544.59 g/mol
LogP4.53
Rot. Bonds9

About N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine

N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine (PubChem CID 137103886) has the molecular formula C24H26F2N8O3S and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine
PubChem CID137103886
Molecular FormulaC24H26F2N8O3S
Molecular Weight544.59 g/mol
Exact Mass544.18
IUPAC NameN-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine
SMILES[H]/N=C(/c1ccnc(Nc2cc([N+](=O)[O-])c(N3CC4(CCCN4C)C3)cc2OC(F)F)n1)c1sccc1NC
InChIInChI=1S/C24H26F2N8O3S/c1-28-15-5-9-38-21(15)20(27)14-4-7-29-23(30-14)31-16-10-18(34(35)36)17(11-19(16)37-22(25)26)33-12-24(13-33)6-3-8-32(24)2/h4-5,7,9-11,22,27-28H,3,6,8,12-13H2,1-2H3,(H,29,30,31)/b27-20-
InChIKeyADQNKSUZBAWDAK-OOAXWGSJSA-N
XLogP4.53
TPSA132.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine?
The IUPAC name of N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine (CID 137103886) is N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine is [H]/N=C(/c1ccnc(Nc2cc([N+](=O)[O-])c(N3CC4(CCCN4C)C3)cc2OC(F)F)n1)c1sccc1NC.
What is the InChIKey of N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine?
The InChIKey is ADQNKSUZBAWDAK-OOAXWGSJSA-N. The full InChI is InChI=1S/C24H26F2N8O3S/c1-28-15-5-9-38-21(15)20(27)14-4-7-29-23(30-14)31-16-10-18(34(35)36)17(11-19(16)37-22(25)26)33-12-24(13-33)6-3-8-32(24)2/h4-5,7,9-11,22,27-28H,3,6,8,12-13H2,1-2H3,(H,29,30,31)/b27-20-.
What are the key properties of N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine?
N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine has a molecular weight of 544.59 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-4-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-5-nitrophenyl]-4-[3-(methylamino)thiophene-2-carboximidoyl]pyrimidin-2-amine is sourced from PubChem (CID 137103886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).