[5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate

C25H32ClFN8O3 — CID 58531998

IUPAC[5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCN1CCN(c2ccc(N)cc2COC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H](Nc2nc(Cl)ncc2F)[C@H]3C(N)=O)CC1
InChIInChI=1S/C25H32ClFN8O3/c1-34-4-6-35(7-5-34)19-3-2-15(28)8-14(19)12-38-25(37)31-18-10-13-9-16(18)21(20(13)22(29)36)32-23-17(27)11-30-24(26)33-23/h2-3,8,11,13,16,18,20-21H,4-7,9-10,12,28H2,1H3,(H2,29,36)(H,31,37)(H,30,32,33)/t13-,16-,18-,20+,21-/m1/s1
InChIKeyLKBJOOVIFRTNQF-FUVWPONJSA-N
MW547.04 g/mol
LogP1.82
Rot. Bonds7

About [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate

[5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 58531998) has the molecular formula C25H32ClFN8O3 and a molecular weight of 547.04 g/mol. Its IUPAC name is [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Name[5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID58531998
Molecular FormulaC25H32ClFN8O3
Molecular Weight547.04 g/mol
Exact Mass546.23
IUPAC Name[5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCN1CCN(c2ccc(N)cc2COC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H](Nc2nc(Cl)ncc2F)[C@H]3C(N)=O)CC1
InChIInChI=1S/C25H32ClFN8O3/c1-34-4-6-35(7-5-34)19-3-2-15(28)8-14(19)12-38-25(37)31-18-10-13-9-16(18)21(20(13)22(29)36)32-23-17(27)11-30-24(26)33-23/h2-3,8,11,13,16,18,20-21H,4-7,9-10,12,28H2,1H3,(H2,29,36)(H,31,37)(H,30,32,33)/t13-,16-,18-,20+,21-/m1/s1
InChIKeyLKBJOOVIFRTNQF-FUVWPONJSA-N
XLogP1.82
TPSA151.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.04
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate with MolForge

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Related Compounds

(1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide
CID 86659790
(1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086635
(2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086718
(1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 90359677
(1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086736
(1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline
CID 158729725
(1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 90348491
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 91548168
(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086738
(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 143149985
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 141257685
(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 90348506

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate (CID 58531998) is [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate is CN1CCN(c2ccc(N)cc2COC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H](Nc2nc(Cl)ncc2F)[C@H]3C(N)=O)CC1.
What is the InChIKey of [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is LKBJOOVIFRTNQF-FUVWPONJSA-N. The full InChI is InChI=1S/C25H32ClFN8O3/c1-34-4-6-35(7-5-34)19-3-2-15(28)8-14(19)12-38-25(37)31-18-10-13-9-16(18)21(20(13)22(29)36)32-23-17(27)11-30-24(26)33-23/h2-3,8,11,13,16,18,20-21H,4-7,9-10,12,28H2,1H3,(H2,29,36)(H,31,37)(H,30,32,33)/t13-,16-,18-,20+,21-/m1/s1.
What are the key properties of [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate?
[5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 547.04 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 58531998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).