cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid

C22H25N5O2 — CID 134158403

IUPACcis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESNCc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(=O)O)nc3ccccc23)c1
InChIInChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1
InChIKeyHGCXJWRMCKMKEG-MJGOQNOKSA-N
MW391.48 g/mol
LogP3.89
Rot. Bonds6

About cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 134158403) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID134158403
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Namecis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESNCc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(=O)O)nc3ccccc23)c1
InChIInChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1
InChIKeyHGCXJWRMCKMKEG-MJGOQNOKSA-N
XLogP3.89
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 134158403) is cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid is NCc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(=O)O)nc3ccccc23)c1.
What is the InChIKey of cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is HGCXJWRMCKMKEG-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 391.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134158403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).