tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate

C33H42FN9O2 — CID 162650789

IUPACtert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@@H]5CCCC(NC(=O)OC(C)(C)C)C5)c4n3)cc2)CC1
InChIInChI=1S/C33H42FN9O2/c1-33(2,3)45-32(44)38-25-6-5-7-27(20-25)43-29-28(39-31(43)37-24-10-8-22(34)9-11-24)21-35-30(40-29)36-23-12-14-26(15-13-23)42-18-16-41(4)17-19-42/h8-15,21,25,27H,5-7,16-20H2,1-4H3,(H,37,39)(H,38,44)(H,35,36,40)/t25?,27-/m1/s1
InChIKeyPRMNUORLYIFAEF-ZCJYOONXSA-N
MW615.76 g/mol
LogP6.21
Rot. Bonds7

About tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate

tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate (PubChem CID 162650789) has the molecular formula C33H42FN9O2 and a molecular weight of 615.76 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate
PubChem CID162650789
Molecular FormulaC33H42FN9O2
Molecular Weight615.76 g/mol
Exact Mass615.34
IUPAC Nametert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@@H]5CCCC(NC(=O)OC(C)(C)C)C5)c4n3)cc2)CC1
InChIInChI=1S/C33H42FN9O2/c1-33(2,3)45-32(44)38-25-6-5-7-27(20-25)43-29-28(39-31(43)37-24-10-8-22(34)9-11-24)21-35-30(40-29)36-23-12-14-26(15-13-23)42-18-16-41(4)17-19-42/h8-15,21,25,27H,5-7,16-20H2,1-4H3,(H,37,39)(H,38,44)(H,35,36,40)/t25?,27-/m1/s1
InChIKeyPRMNUORLYIFAEF-ZCJYOONXSA-N
XLogP6.21
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate (CID 162650789) is tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate is CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@@H]5CCCC(NC(=O)OC(C)(C)C)C5)c4n3)cc2)CC1.
What is the InChIKey of tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate?
The InChIKey is PRMNUORLYIFAEF-ZCJYOONXSA-N. The full InChI is InChI=1S/C33H42FN9O2/c1-33(2,3)45-32(44)38-25-6-5-7-27(20-25)43-29-28(39-31(43)37-24-10-8-22(34)9-11-24)21-35-30(40-29)36-23-12-14-26(15-13-23)42-18-16-41(4)17-19-42/h8-15,21,25,27H,5-7,16-20H2,1-4H3,(H,37,39)(H,38,44)(H,35,36,40)/t25?,27-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate?
tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate has a molecular weight of 615.76 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate is sourced from PubChem (CID 162650789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).