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

C26H35F2N9O2 — CID 134228804

IUPACN-[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
SMILESCN(C)/N=N\N(C=O)c1cc(Nc2ncc(F)c(N[C@@H]3C[C@@H]4C[C@@H](O)CN4C(C)(C)C3)n2)c(F)cc1C1CC1
InChIInChI=1S/C26H35F2N9O2/c1-26(2)11-16(7-17-8-18(39)13-36(17)26)30-24-21(28)12-29-25(32-24)31-22-10-23(37(14-38)34-33-35(3)4)19(9-20(22)27)15-5-6-15/h9-10,12,14-18,39H,5-8,11,13H2,1-4H3,(H2,29,30,31,32)/b34-33-/t16-,17-,18-/m1/s1
InChIKeyPSUXDXZABZSQQX-FNKHUWNRSA-N
MW543.62 g/mol
LogP3.97
Rot. Bonds9

About 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

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 (PubChem CID 134228804) has the molecular formula C26H35F2N9O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID134228804
Molecular FormulaC26H35F2N9O2
Molecular Weight543.62 g/mol
Exact Mass543.29
IUPAC NameN-[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
SMILESCN(C)/N=N\N(C=O)c1cc(Nc2ncc(F)c(N[C@@H]3C[C@@H]4C[C@@H](O)CN4C(C)(C)C3)n2)c(F)cc1C1CC1
InChIInChI=1S/C26H35F2N9O2/c1-26(2)11-16(7-17-8-18(39)13-36(17)26)30-24-21(28)12-29-25(32-24)31-22-10-23(37(14-38)34-33-35(3)4)19(9-20(22)27)15-5-6-15/h9-10,12,14-18,39H,5-8,11,13H2,1-4H3,(H2,29,30,31,32)/b34-33-/t16-,17-,18-/m1/s1
InChIKeyPSUXDXZABZSQQX-FNKHUWNRSA-N
XLogP3.97
TPSA121.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
2-N-[4-cyclopropyl-2-fluoro-5-(tetrazol-1-yl)phenyl]-4-N-(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)-5-fluoropyrimidine-2,4-diamine
CID 71811479
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
4-[[4-[[(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-5-fluoro-2-(5-methyltetrazol-1-yl)phenol
CID 136619670
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-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
1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-(2-hydroxyethoxy)phenyl]-4-methyltetrazol-5-one
CID 71811556
1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-(oxetan-3-yloxy)phenyl]-4-methyltetrazol-5-one
CID 71811728
1-[5-[[4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-4-methyltetrazol-5-one
CID 134223205
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
(E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid
CID 68665827

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)/N=N\N(C=O)c1cc(Nc2ncc(F)c(N[C@@H]3C[C@@H]4C[C@@H](O)CN4C(C)(C)C3)n2)c(F)cc1C1CC1.
What is the InChIKey of 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?
The InChIKey is PSUXDXZABZSQQX-FNKHUWNRSA-N. The full InChI is InChI=1S/C26H35F2N9O2/c1-26(2)11-16(7-17-8-18(39)13-36(17)26)30-24-21(28)12-29-25(32-24)31-22-10-23(37(14-38)34-33-35(3)4)19(9-20(22)27)15-5-6-15/h9-10,12,14-18,39H,5-8,11,13H2,1-4H3,(H2,29,30,31,32)/b34-33-/t16-,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 543.62 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134228804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).