(2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide

C18H22N6O — CID 163502402

IUPAC(2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide
SMILESC=C(C)[C@H](Nc1nc(CN2C=CNCC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C18H22N6O/c1-12(2)16(17(19)25)23-18-13-5-3-4-6-14(13)21-15(22-18)11-24-9-7-20-8-10-24/h3-7,9,16,20H,1,8,10-11H2,2H3,(H2,19,25)(H,21,22,23)/t16-/m0/s1
InChIKeyCVVZQANKVAWWHX-INIZCTEOSA-N
MW338.42 g/mol
LogP1.35
Rot. Bonds6

About (2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide

(2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide (PubChem CID 163502402) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is (2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide
PubChem CID163502402
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name(2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide
SMILESC=C(C)[C@H](Nc1nc(CN2C=CNCC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C18H22N6O/c1-12(2)16(17(19)25)23-18-13-5-3-4-6-14(13)21-15(22-18)11-24-9-7-20-8-10-24/h3-7,9,16,20H,1,8,10-11H2,2H3,(H2,19,25)(H,21,22,23)/t16-/m0/s1
InChIKeyCVVZQANKVAWWHX-INIZCTEOSA-N
XLogP1.35
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide?
The IUPAC name of (2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide (CID 163502402) is (2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide.
What is the SMILES notation for (2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide?
The canonical SMILES for (2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide is C=C(C)[C@H](Nc1nc(CN2C=CNCC2)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide?
The InChIKey is CVVZQANKVAWWHX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N6O/c1-12(2)16(17(19)25)23-18-13-5-3-4-6-14(13)21-15(22-18)11-24-9-7-20-8-10-24/h3-7,9,16,20H,1,8,10-11H2,2H3,(H2,19,25)(H,21,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide?
(2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide has a molecular weight of 338.42 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,3-dihydro-1H-pyrazin-4-ylmethyl)quinazolin-4-yl]amino]-3-methylbut-3-enamide is sourced from PubChem (CID 163502402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).