N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide

C27H28N8O3 — CID 72713385

IUPACN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc1
InChIInChI=1S/C27H28N8O3/c1-4-24(36)30-18-5-7-19(8-6-18)35-25(37)17-28-22-16-29-27(32-26(22)35)31-21-10-9-20(15-23(21)38-3)34-13-11-33(2)12-14-34/h4-10,15-17H,1,11-14H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyBMYBPXJXNNXUJF-UHFFFAOYSA-N
MW512.57 g/mol
LogP2.80
Rot. Bonds7

About N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide

N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide (PubChem CID 72713385) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
PubChem CID72713385
Molecular FormulaC27H28N8O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC NameN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc1
InChIInChI=1S/C27H28N8O3/c1-4-24(36)30-18-5-7-19(8-6-18)35-25(37)17-28-22-16-29-27(32-26(22)35)31-21-10-9-20(15-23(21)38-3)34-13-11-33(2)12-14-34/h4-10,15-17H,1,11-14H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyBMYBPXJXNNXUJF-UHFFFAOYSA-N
XLogP2.80
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide (CID 72713385) is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc1.
What is the InChIKey of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The InChIKey is BMYBPXJXNNXUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-4-24(36)30-18-5-7-19(8-6-18)35-25(37)17-28-22-16-29-27(32-26(22)35)31-21-10-9-20(15-23(21)38-3)34-13-11-33(2)12-14-34/h4-10,15-17H,1,11-14H2,2-3H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide has a molecular weight of 512.57 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 72713385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).