tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C22H33N7O2 — CID 172553739

IUPACtert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)Nc1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1N
InChIInChI=1S/C22H33N7O2/c1-15(2)25-19-18(23)14-24-20(27-19)26-16-6-8-17(9-7-16)28-10-12-29(13-11-28)21(30)31-22(3,4)5/h6-9,14-15H,10-13,23H2,1-5H3,(H2,24,25,26,27)
InChIKeyRQYIHHGRYYOFMZ-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 172553739) has the molecular formula C22H33N7O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID172553739
Molecular FormulaC22H33N7O2
Molecular Weight427.55 g/mol
Exact Mass427.27
IUPAC Nametert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)Nc1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1N
InChIInChI=1S/C22H33N7O2/c1-15(2)25-19-18(23)14-24-20(27-19)26-16-6-8-17(9-7-16)28-10-12-29(13-11-28)21(30)31-22(3,4)5/h6-9,14-15H,10-13,23H2,1-5H3,(H2,24,25,26,27)
InChIKeyRQYIHHGRYYOFMZ-UHFFFAOYSA-N
XLogP3.68
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 90007319
tert-butyl 4-[4-[[4-[(2-aminocyclopentyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 139945615
tert-butyl 4-[4-[(1-cyclopentyl-2,2-dioxo-3,4-dihydropyrimido[4,5-c]thiazin-7-yl)amino]phenyl]piperazine-1-carboxylate
CID 10128647
tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate
CID 153399490
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11467300
methyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11376429
tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 169089823
tert-butyl 4-[4-[[4-(N-cyclohexylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 70991580
tert-butyl 4-[6-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 10195395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 172553739) is tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)Nc1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1N.
What is the InChIKey of tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is RQYIHHGRYYOFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2/c1-15(2)25-19-18(23)14-24-20(27-19)26-16-6-8-17(9-7-16)28-10-12-29(13-11-28)21(30)31-22(3,4)5/h6-9,14-15H,10-13,23H2,1-5H3,(H2,24,25,26,27).
What are the key properties of tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 172553739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).