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

C24H33F2N9 — CID 123652717

IUPACN-[2-cyclopropyl-4-fluoro-5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-diazenylmethanimidamide
SMILES[H]/N=C/N(/N=N/[H])c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)c(F)cc1C1CC1
InChIInChI=1S/C24H33F2N9/c1-23(2)10-15(11-24(3,4)34(23)5)30-21-18(26)12-29-22(32-21)31-19-9-20(35(13-27)33-28)16(8-17(19)25)14-6-7-14/h8-9,12-15,27-28H,6-7,10-11H2,1-5H3,(H2,29,30,31,32)/b27-13+,33-28+
InChIKeyRLPZHYWHAYNQEG-FOVQUJHKSA-N
MW485.59 g/mol
LogP5.80
Rot. Bonds8

About 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

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 (PubChem CID 123652717) has the molecular formula C24H33F2N9 and a molecular weight of 485.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-cyclopropyl-4-fluoro-5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-diazenylmethanimidamide
PubChem CID123652717
Molecular FormulaC24H33F2N9
Molecular Weight485.59 g/mol
Exact Mass485.28
IUPAC NameN-[2-cyclopropyl-4-fluoro-5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-diazenylmethanimidamide
SMILES[H]/N=C/N(/N=N/[H])c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)c(F)cc1C1CC1
InChIInChI=1S/C24H33F2N9/c1-23(2)10-15(11-24(3,4)34(23)5)30-21-18(26)12-29-22(32-21)31-19-9-20(35(13-27)33-28)16(8-17(19)25)14-6-7-14/h8-9,12-15,27-28H,6-7,10-11H2,1-5H3,(H2,29,30,31,32)/b27-13+,33-28+
InChIKeyRLPZHYWHAYNQEG-FOVQUJHKSA-N
XLogP5.80
TPSA116.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

2-N-[4-cyclopropyl-2-fluoro-5-(tetrazol-1-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 58065790
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
N-[5-[[4-[[(2R,7R,8aR)-2-hydroxy-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-N-[(Z)-dimethylaminodiazenyl]formamide
CID 134228804
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
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
1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 58287198
2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 25176279
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714
1-[5-[[4-[[(2S,7R,8aR)-2-fluoro-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-4-methyltetrazol-5-one
CID 71811518
2-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665836
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
5-fluoro-2-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665924

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/N(/N=N/[H])c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)c(F)cc1C1CC1.
What is the InChIKey of 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?
The InChIKey is RLPZHYWHAYNQEG-FOVQUJHKSA-N. The full InChI is InChI=1S/C24H33F2N9/c1-23(2)10-15(11-24(3,4)34(23)5)30-21-18(26)12-29-22(32-21)31-19-9-20(35(13-27)33-28)16(8-17(19)25)14-6-7-14/h8-9,12-15,27-28H,6-7,10-11H2,1-5H3,(H2,29,30,31,32)/b27-13+,33-28+.
What are the key properties of 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?
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 has a molecular weight of 485.59 g/mol, XLogP of 5.80, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123652717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).