tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate

C24H32F2N8O3 — CID 169247467

IUPACtert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCNc1cc(Nc2cc(N)nc(C(F)F)n2)ncc1C(=O)NC1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C24H32F2N8O3/c1-5-28-15-6-17(32-18-7-16(27)31-20(33-18)19(25)26)29-10-14(15)21(35)30-13-8-24(9-13)11-34(12-24)22(36)37-23(2,3)4/h6-7,10,13,19H,5,8-9,11-12H2,1-4H3,(H,30,35)(H4,27,28,29,31,32,33)
InChIKeyUJABOQAHVNDVJU-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.70
Rot. Bonds7

About tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 169247467) has the molecular formula C24H32F2N8O3 and a molecular weight of 518.57 g/mol. Its IUPAC name is tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID169247467
Molecular FormulaC24H32F2N8O3
Molecular Weight518.57 g/mol
Exact Mass518.26
IUPAC Nametert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCNc1cc(Nc2cc(N)nc(C(F)F)n2)ncc1C(=O)NC1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C24H32F2N8O3/c1-5-28-15-6-17(32-18-7-16(27)31-20(33-18)19(25)26)29-10-14(15)21(35)30-13-8-24(9-13)11-34(12-24)22(36)37-23(2,3)4/h6-7,10,13,19H,5,8-9,11-12H2,1-4H3,(H,30,35)(H4,27,28,29,31,32,33)
InChIKeyUJABOQAHVNDVJU-UHFFFAOYSA-N
XLogP3.70
TPSA147.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate
CID 169247316
tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate
CID 175947827
tert-butyl 6-[(6-amino-5-chloropyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 71113288
bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 164886537
tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784794
tert-butyl 6-(2-methylhydrazinyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156512590
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]pyridine-3-carboxylate
CID 59613326
tert-butyl 2-(2-amino-5-ethylanilino)-6-azaspiro[3.4]octane-6-carboxylate
CID 159868341
tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166834913
tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 59613544
tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170578230
4-(ethylamino)-6-methyl-N-(3-methylcyclopentyl)pyridine-3-carboxamide
CID 114540554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate (CID 169247467) is tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate is CCNc1cc(Nc2cc(N)nc(C(F)F)n2)ncc1C(=O)NC1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is UJABOQAHVNDVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N8O3/c1-5-28-15-6-17(32-18-7-16(27)31-20(33-18)19(25)26)29-10-14(15)21(35)30-13-8-24(9-13)11-34(12-24)22(36)37-23(2,3)4/h6-7,10,13,19H,5,8-9,11-12H2,1-4H3,(H,30,35)(H4,27,28,29,31,32,33).
What are the key properties of tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-(ethylamino)pyridine-3-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 169247467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).