tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate

C33H37N7O5 — CID 67130062

IUPACtert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate
SMILESCC1(CNC(=O)OCc2ccccc2)CCN(c2nc(Nc3ccc4cnn(C(=O)OC(C)(C)C)c4c3)nc3ccoc23)CC1
InChIInChI=1S/C33H37N7O5/c1-32(2,3)45-31(42)40-26-18-24(11-10-23(26)19-35-40)36-29-37-25-12-17-43-27(25)28(38-29)39-15-13-33(4,14-16-39)21-34-30(41)44-20-22-8-6-5-7-9-22/h5-12,17-19H,13-16,20-21H2,1-4H3,(H,34,41)(H,36,37,38)
InChIKeyBHBILZBEKFRNGB-UHFFFAOYSA-N
MW611.70 g/mol
LogP6.63
Rot. Bonds7

About tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate

tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate (PubChem CID 67130062) has the molecular formula C33H37N7O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate
PubChem CID67130062
Molecular FormulaC33H37N7O5
Molecular Weight611.70 g/mol
Exact Mass611.29
IUPAC Nametert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate
SMILESCC1(CNC(=O)OCc2ccccc2)CCN(c2nc(Nc3ccc4cnn(C(=O)OC(C)(C)C)c4c3)nc3ccoc23)CC1
InChIInChI=1S/C33H37N7O5/c1-32(2,3)45-31(42)40-26-18-24(11-10-23(26)19-35-40)36-29-37-25-12-17-43-27(25)28(38-29)39-15-13-33(4,14-16-39)21-34-30(41)44-20-22-8-6-5-7-9-22/h5-12,17-19H,13-16,20-21H2,1-4H3,(H,34,41)(H,36,37,38)
InChIKeyBHBILZBEKFRNGB-UHFFFAOYSA-N
XLogP6.63
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 140580849
tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 140580855
9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid
CID 68749268
tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 139516378
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 129205972
6-[[4-[4-(aminomethyl)-4-ethylpiperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 70143197
tert-butyl N-[1-[2-(4-sulfamoylanilino)furo[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 149433786
tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 178147985
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 142311724
tert-butyl 5-[(1-benzylpiperidin-3-yl)amino]indazole-1-carboxylate
CID 70979242
2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate
CID 68754004

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate (CID 67130062) is tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate is CC1(CNC(=O)OCc2ccccc2)CCN(c2nc(Nc3ccc4cnn(C(=O)OC(C)(C)C)c4c3)nc3ccoc23)CC1.
What is the InChIKey of tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate?
The InChIKey is BHBILZBEKFRNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O5/c1-32(2,3)45-31(42)40-26-18-24(11-10-23(26)19-35-40)36-29-37-25-12-17-43-27(25)28(38-29)39-15-13-33(4,14-16-39)21-34-30(41)44-20-22-8-6-5-7-9-22/h5-12,17-19H,13-16,20-21H2,1-4H3,(H,34,41)(H,36,37,38).
What are the key properties of tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate?
tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate has a molecular weight of 611.70 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 67130062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).