3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde

C22H27N5O2 — CID 143628530

IUPAC3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde
SMILESC=O.CC(=O)/C(N)=C/N(N)c1cc(-c2cc(C#N)cc(C(C)(C)C)c2)cnc1C
InChIInChI=1S/C21H25N5O.CH2O/c1-13-20(26(24)12-19(23)14(2)27)9-17(11-25-13)16-6-15(10-22)7-18(8-16)21(3,4)5;1-2/h6-9,11-12H,23-24H2,1-5H3;1H2/b19-12-;
InChIKeyFUHYOBYSCOFRSL-JHMJKTBASA-N
MW393.49 g/mol
LogP3.11
Rot. Bonds4

About 3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde

3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde (PubChem CID 143628530) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde.

Molecular Properties

Compound Name3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde
PubChem CID143628530
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde
SMILESC=O.CC(=O)/C(N)=C/N(N)c1cc(-c2cc(C#N)cc(C(C)(C)C)c2)cnc1C
InChIInChI=1S/C21H25N5O.CH2O/c1-13-20(26(24)12-19(23)14(2)27)9-17(11-25-13)16-6-15(10-22)7-18(8-16)21(3,4)5;1-2/h6-9,11-12H,23-24H2,1-5H3;1H2/b19-12-;
InChIKeyFUHYOBYSCOFRSL-JHMJKTBASA-N
XLogP3.11
TPSA126.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde?
The IUPAC name of 3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde (CID 143628530) is 3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde.
What is the SMILES notation for 3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde?
The canonical SMILES for 3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde is C=O.CC(=O)/C(N)=C/N(N)c1cc(-c2cc(C#N)cc(C(C)(C)C)c2)cnc1C.
What is the InChIKey of 3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde?
The InChIKey is FUHYOBYSCOFRSL-JHMJKTBASA-N. The full InChI is InChI=1S/C21H25N5O.CH2O/c1-13-20(26(24)12-19(23)14(2)27)9-17(11-25-13)16-6-15(10-22)7-18(8-16)21(3,4)5;1-2/h6-9,11-12H,23-24H2,1-5H3;1H2/b19-12-;.
What are the key properties of 3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde?
3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde has a molecular weight of 393.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde is sourced from PubChem (CID 143628530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).