N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine

C26H27N7OS — CID 143913449

IUPACN-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILES[H]/N=C/C=C(\N)Cc1ccc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc1
InChIInChI=1S/C26H27N7OS/c27-8-5-19(28)13-17-1-3-20(4-2-17)32-26-31-16-18-14-22(25-30-11-12-35-25)24(15-23(18)33-26)34-21-6-9-29-10-7-21/h1-5,8,11-12,14-16,21,27,29H,6-7,9-10,13,28H2,(H,31,32,33)/b19-5-,27-8+
InChIKeyMBDWZYMQQPGCPF-STTVXATHSA-N
MW485.62 g/mol
LogP4.66
Rot. Bonds8

About N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine

N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 143913449) has the molecular formula C26H27N7OS and a molecular weight of 485.62 g/mol. Its IUPAC name is N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID143913449
Molecular FormulaC26H27N7OS
Molecular Weight485.62 g/mol
Exact Mass485.20
IUPAC NameN-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILES[H]/N=C/C=C(\N)Cc1ccc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc1
InChIInChI=1S/C26H27N7OS/c27-8-5-19(28)13-17-1-3-20(4-2-17)32-26-31-16-18-14-22(25-30-11-12-35-25)24(15-23(18)33-26)34-21-6-9-29-10-7-21/h1-5,8,11-12,14-16,21,27,29H,6-7,9-10,13,28H2,(H,31,32,33)/b19-5-,27-8+
InChIKeyMBDWZYMQQPGCPF-STTVXATHSA-N
XLogP4.66
TPSA121.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 143913449) is N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is [H]/N=C/C=C(\N)Cc1ccc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc1.
What is the InChIKey of N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is MBDWZYMQQPGCPF-STTVXATHSA-N. The full InChI is InChI=1S/C26H27N7OS/c27-8-5-19(28)13-17-1-3-20(4-2-17)32-26-31-16-18-14-22(25-30-11-12-35-25)24(15-23(18)33-26)34-21-6-9-29-10-7-21/h1-5,8,11-12,14-16,21,27,29H,6-7,9-10,13,28H2,(H,31,32,33)/b19-5-,27-8+.
What are the key properties of N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 485.62 g/mol, XLogP of 4.66, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 143913449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).