N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine

C25H31FN6 — CID 142556885

IUPACN-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine
SMILES[H]/N=C/c1cc(F)c([C@]2(N)CC23CC3)cc1Nc1cc(N2CC3(C(C)(C)C)CC2C3)ncn1
InChIInChI=1S/C25H31FN6/c1-22(2,3)24-9-16(10-24)32(13-24)21-8-20(29-14-30-21)31-19-7-17(18(26)6-15(19)11-27)25(28)12-23(25)4-5-23/h6-8,11,14,16,27H,4-5,9-10,12-13,28H2,1-3H3,(H,29,30,31)/b27-11+/t16?,24?,25-/m1/s1
InChIKeyACHVTMYREIOCOV-BEQJMMEISA-N
MW434.56 g/mol
LogP4.71
Rot. Bonds5

About N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine

N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine (PubChem CID 142556885) has the molecular formula C25H31FN6 and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine
PubChem CID142556885
Molecular FormulaC25H31FN6
Molecular Weight434.56 g/mol
Exact Mass434.26
IUPAC NameN-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine
SMILES[H]/N=C/c1cc(F)c([C@]2(N)CC23CC3)cc1Nc1cc(N2CC3(C(C)(C)C)CC2C3)ncn1
InChIInChI=1S/C25H31FN6/c1-22(2,3)24-9-16(10-24)32(13-24)21-8-20(29-14-30-21)31-19-7-17(18(26)6-15(19)11-27)25(28)12-23(25)4-5-23/h6-8,11,14,16,27H,4-5,9-10,12-13,28H2,1-3H3,(H,29,30,31)/b27-11+/t16?,24?,25-/m1/s1
InChIKeyACHVTMYREIOCOV-BEQJMMEISA-N
XLogP4.71
TPSA90.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine with MolForge

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Related Compounds

2-[1-[6-[2-methanimidoyl-5-[(2R)-spiro[2.2]pentan-2-yl]anilino]pyrimidin-4-yl]-4-methylpyrrolidin-3-yl]propan-2-ol
CID 174046983
5-[6-(2-methanimidoyl-5-spiro[2.2]pentan-2-ylanilino)pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-ol
CID 142556823
5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile
CID 138550731
N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine
CID 166841977
1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol
CID 155469076
2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
CID 156518972
1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol
CID 145234188
4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine
CID 170119468
[1-[6-[(1-methylcyclopentyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133293728
N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine
CID 145234342
6-piperidin-1-yl-N-(2,3,4-trifluorophenyl)pyrimidin-4-amine
CID 112856176
1-(4-ethenyl-5-fluoro-2-methanimidoylanilino)-2-methylpropan-2-ol
CID 146550404

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine?
The IUPAC name of N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine (CID 142556885) is N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine is [H]/N=C/c1cc(F)c([C@]2(N)CC23CC3)cc1Nc1cc(N2CC3(C(C)(C)C)CC2C3)ncn1.
What is the InChIKey of N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine?
The InChIKey is ACHVTMYREIOCOV-BEQJMMEISA-N. The full InChI is InChI=1S/C25H31FN6/c1-22(2,3)24-9-16(10-24)32(13-24)21-8-20(29-14-30-21)31-19-7-17(18(26)6-15(19)11-27)25(28)12-23(25)4-5-23/h6-8,11,14,16,27H,4-5,9-10,12-13,28H2,1-3H3,(H,29,30,31)/b27-11+/t16?,24?,25-/m1/s1.
What are the key properties of N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine?
N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine has a molecular weight of 434.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-2-aminospiro[2.2]pentan-2-yl]-4-fluoro-2-methanimidoylphenyl]-6-(4-tert-butyl-2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 142556885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).