(1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

C20H24ClFN6O2 — CID 89086635

IUPAC(1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)C1C(Nc2nc(Cl)ncc2F)C2C[C@H]1CC2NCCOc1cccc(N)c1
InChIInChI=1S/C20H24ClFN6O2/c21-20-26-9-14(22)19(28-20)27-17-13-6-10(16(17)18(24)29)7-15(13)25-4-5-30-12-3-1-2-11(23)8-12/h1-3,8-10,13,15-17,25H,4-7,23H2,(H2,24,29)(H,26,27,28)/t10-,13?,15?,16?,17?/m0/s1
InChIKeyZVWJXCSNMSRTQO-JANPNXFJSA-N
MW434.90 g/mol
LogP1.81
Rot. Bonds8

About (1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

(1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 89086635) has the molecular formula C20H24ClFN6O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is (1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID89086635
Molecular FormulaC20H24ClFN6O2
Molecular Weight434.90 g/mol
Exact Mass434.16
IUPAC Name(1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)C1C(Nc2nc(Cl)ncc2F)C2C[C@H]1CC2NCCOc1cccc(N)c1
InChIInChI=1S/C20H24ClFN6O2/c21-20-26-9-14(22)19(28-20)27-17-13-6-10(16(17)18(24)29)7-15(13)25-4-5-30-12-3-1-2-11(23)8-12/h1-3,8-10,13,15-17,25H,4-7,23H2,(H2,24,29)(H,26,27,28)/t10-,13?,15?,16?,17?/m0/s1
InChIKeyZVWJXCSNMSRTQO-JANPNXFJSA-N
XLogP1.81
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(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,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
(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
(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,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
3-(2-chloro-5-fluoropyrimidin-4-yl)oxyaniline
CID 118067174
N-[2-(3-aminophenoxy)ethyl]cyclopropanecarboxamide
CID 39244343
methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate
CID 88544914
N-[2-(3-aminophenoxy)ethyl]-3-chloro-4-fluorobenzamide
CID 82874414
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate
CID 83203927
N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine
CID 113432130
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381829

Frequently Asked Questions

What is the IUPAC name of (1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 89086635) is (1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is NC(=O)C1C(Nc2nc(Cl)ncc2F)C2C[C@H]1CC2NCCOc1cccc(N)c1.
What is the InChIKey of (1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ZVWJXCSNMSRTQO-JANPNXFJSA-N. The full InChI is InChI=1S/C20H24ClFN6O2/c21-20-26-9-14(22)19(28-20)27-17-13-6-10(16(17)18(24)29)7-15(13)25-4-5-30-12-3-1-2-11(23)8-12/h1-3,8-10,13,15-17,25H,4-7,23H2,(H2,24,29)(H,26,27,28)/t10-,13?,15?,16?,17?/m0/s1.
What are the key properties of (1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
(1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 434.90 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 89086635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).