N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide

C24H33FN10 — CID 123747493

IUPACN-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide
SMILES[H]/N=C/N(/N=N/[H])c1cc(Nc2ncc(C#N)c(NC3CC(C)(C)NC(C)(C)C3)n2)c(F)cc1C(C)C
InChIInChI=1S/C24H33FN10/c1-14(2)17-7-18(25)19(8-20(17)35(13-27)34-28)31-22-29-12-15(11-26)21(32-22)30-16-9-23(3,4)33-24(5,6)10-16/h7-8,12-14,16,27-28,33H,9-10H2,1-6H3,(H2,29,30,31,32)/b27-13+,34-28+
InChIKeyHREYCTQNGQGRIF-FBNPOYIASA-N
MW480.60 g/mol
LogP5.43
Rot. Bonds8

About N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide

N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide (PubChem CID 123747493) has the molecular formula C24H33FN10 and a molecular weight of 480.60 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide.

Molecular Properties

Compound NameN-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide
PubChem CID123747493
Molecular FormulaC24H33FN10
Molecular Weight480.60 g/mol
Exact Mass480.29
IUPAC NameN-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide
SMILES[H]/N=C/N(/N=N/[H])c1cc(Nc2ncc(C#N)c(NC3CC(C)(C)NC(C)(C)C3)n2)c(F)cc1C(C)C
InChIInChI=1S/C24H33FN10/c1-14(2)17-7-18(25)19(8-20(17)35(13-27)34-28)31-22-29-12-15(11-26)21(32-22)30-16-9-23(3,4)33-24(5,6)10-16/h7-8,12-14,16,27-28,33H,9-10H2,1-6H3,(H2,29,30,31,32)/b27-13+,34-28+
InChIKeyHREYCTQNGQGRIF-FBNPOYIASA-N
XLogP5.43
TPSA148.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-cyclopropyl-4-fluoro-5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-diazenylmethanimidamide
CID 123652717
1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea
CID 123177174
2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 66683871
2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 46865947
2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 67144229
2-[(2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-7-yl)amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665841
3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
CID 53239177
2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665915
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665824
2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridine-3-carbonitrile
CID 30690579
5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 67144892

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide?
The IUPAC name of N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide (CID 123747493) is N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide.
What is the SMILES notation for N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide?
The canonical SMILES for N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide is [H]/N=C/N(/N=N/[H])c1cc(Nc2ncc(C#N)c(NC3CC(C)(C)NC(C)(C)C3)n2)c(F)cc1C(C)C.
What is the InChIKey of N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide?
The InChIKey is HREYCTQNGQGRIF-FBNPOYIASA-N. The full InChI is InChI=1S/C24H33FN10/c1-14(2)17-7-18(25)19(8-20(17)35(13-27)34-28)31-22-29-12-15(11-26)21(32-22)30-16-9-23(3,4)33-24(5,6)10-16/h7-8,12-14,16,27-28,33H,9-10H2,1-6H3,(H2,29,30,31,32)/b27-13+,34-28+.
What are the key properties of N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide?
N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide has a molecular weight of 480.60 g/mol, XLogP of 5.43, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide is sourced from PubChem (CID 123747493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).