N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C25H28N6O3 — CID 134130361

IUPACN-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OC
InChIInChI=1S/C25H28N6O3/c1-4-23(32)28-20-7-5-6-8-21(20)34-24-22(33-3)17-26-25(29-24)27-18-9-11-19(12-10-18)31-15-13-30(2)14-16-31/h4-12,17H,1,13-16H2,2-3H3,(H,28,32)(H,26,27,29)
InChIKeyYFCMLCZAQFTXEH-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.90
Rot. Bonds8

About N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 134130361) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID134130361
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OC
InChIInChI=1S/C25H28N6O3/c1-4-23(32)28-20-7-5-6-8-21(20)34-24-22(33-3)17-26-25(29-24)27-18-9-11-19(12-10-18)31-15-13-30(2)14-16-31/h4-12,17H,1,13-16H2,2-3H3,(H,28,32)(H,26,27,29)
InChIKeyYFCMLCZAQFTXEH-UHFFFAOYSA-N
XLogP3.90
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.90
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-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 134130361) is N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OC.
What is the InChIKey of N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is YFCMLCZAQFTXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-4-23(32)28-20-7-5-6-8-21(20)34-24-22(33-3)17-26-25(29-24)27-18-9-11-19(12-10-18)31-15-13-30(2)14-16-31/h4-12,17H,1,13-16H2,2-3H3,(H,28,32)(H,26,27,29).
What are the key properties of N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 460.54 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 134130361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).