N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide

C27H28N8O2 — CID 134144225

IUPACN-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(C(C)=O)C(C)C5)cc4)nc32)c1
InChIInChI=1S/C27H28N8O2/c1-4-25(37)30-21-6-5-7-23(14-21)35-17-29-24-15-28-27(32-26(24)35)31-20-8-10-22(11-9-20)33-12-13-34(19(3)36)18(2)16-33/h4-11,14-15,17-18H,1,12-13,16H2,2-3H3,(H,30,37)(H,28,31,32)
InChIKeyBREVVBALZAVOPI-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.74
Rot. Bonds6

About N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide

N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide (PubChem CID 134144225) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
PubChem CID134144225
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC NameN-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(C(C)=O)C(C)C5)cc4)nc32)c1
InChIInChI=1S/C27H28N8O2/c1-4-25(37)30-21-6-5-7-23(14-21)35-17-29-24-15-28-27(32-26(24)35)31-20-8-10-22(11-9-20)33-12-13-34(19(3)36)18(2)16-33/h4-11,14-15,17-18H,1,12-13,16H2,2-3H3,(H,30,37)(H,28,31,32)
InChIKeyBREVVBALZAVOPI-UHFFFAOYSA-N
XLogP3.74
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide (CID 134144225) is N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(C(C)=O)C(C)C5)cc4)nc32)c1.
What is the InChIKey of N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?
The InChIKey is BREVVBALZAVOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-4-25(37)30-21-6-5-7-23(14-21)35-17-29-24-15-28-27(32-26(24)35)31-20-8-10-22(11-9-20)33-12-13-34(19(3)36)18(2)16-33/h4-11,14-15,17-18H,1,12-13,16H2,2-3H3,(H,30,37)(H,28,31,32).
What are the key properties of N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?
N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 496.58 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134144225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).