(2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid

C20H23N5O2 — CID 134158402

IUPAC(2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1nc(Nc2cccc(CN)c2)c2ccccc2n1)C(=O)O
InChIInChI=1S/C20H23N5O2/c1-12(2)17(19(26)27)24-20-23-16-9-4-3-8-15(16)18(25-20)22-14-7-5-6-13(10-14)11-21/h3-10,12,17H,11,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t17-/m0/s1
InChIKeySBAJWMCMBZQORT-KRWDZBQOSA-N
MW365.44 g/mol
LogP3.35
Rot. Bonds7

About (2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid (PubChem CID 134158402) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid
PubChem CID134158402
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name(2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1nc(Nc2cccc(CN)c2)c2ccccc2n1)C(=O)O
InChIInChI=1S/C20H23N5O2/c1-12(2)17(19(26)27)24-20-23-16-9-4-3-8-15(16)18(25-20)22-14-7-5-6-13(10-14)11-21/h3-10,12,17H,11,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t17-/m0/s1
InChIKeySBAJWMCMBZQORT-KRWDZBQOSA-N
XLogP3.35
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid (CID 134158402) is (2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid is CC(C)[C@H](Nc1nc(Nc2cccc(CN)c2)c2ccccc2n1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid?
The InChIKey is SBAJWMCMBZQORT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-12(2)17(19(26)27)24-20-23-16-9-4-3-8-15(16)18(25-20)22-14-7-5-6-13(10-14)11-21/h3-10,12,17H,11,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid has a molecular weight of 365.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(aminomethyl)anilino]quinazolin-2-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 134158402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).