N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide

C24H23N7O — CID 175345518

IUPACN-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(NC4CC4)cc3n2)cc1
InChIInChI=1S/C24H23N7O/c1-3-22(32)26-17-6-4-15(5-7-17)23-27-20-13-18(25-16-8-9-16)10-11-19(20)24(29-23)28-21-12-14(2)30-31-21/h3-7,10-13,16,25H,1,8-9H2,2H3,(H,26,32)(H2,27,28,29,30,31)
InChIKeyCNTBGOUCQIVXHG-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.77
Rot. Bonds7

About N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide

N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide (PubChem CID 175345518) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
PubChem CID175345518
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC NameN-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(NC4CC4)cc3n2)cc1
InChIInChI=1S/C24H23N7O/c1-3-22(32)26-17-6-4-15(5-7-17)23-27-20-13-18(25-16-8-9-16)10-11-19(20)24(29-23)28-21-12-14(2)30-31-21/h3-7,10-13,16,25H,1,8-9H2,2H3,(H,26,32)(H2,27,28,29,30,31)
InChIKeyCNTBGOUCQIVXHG-UHFFFAOYSA-N
XLogP4.77
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide (CID 175345518) is N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(NC4CC4)cc3n2)cc1.
What is the InChIKey of N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide?
The InChIKey is CNTBGOUCQIVXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-3-22(32)26-17-6-4-15(5-7-17)23-27-20-13-18(25-16-8-9-16)10-11-19(20)24(29-23)28-21-12-14(2)30-31-21/h3-7,10-13,16,25H,1,8-9H2,2H3,(H,26,32)(H2,27,28,29,30,31).
What are the key properties of N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide?
N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide has a molecular weight of 425.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175345518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).