N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C25H25ClN6O3 — CID 53317959

IUPACN-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2Cl)c1
InChIInChI=1S/C25H25ClN6O3/c1-3-22(33)28-19-5-4-6-20(15-19)35-23-21(26)16-27-25(30-23)29-18-9-7-17(8-10-18)24(34)32-13-11-31(2)12-14-32/h3-10,15-16H,1,11-14H2,2H3,(H,28,33)(H,27,29,30)
InChIKeyYXYLIPRUJOBPES-UHFFFAOYSA-N
MW492.97 g/mol
LogP4.18
Rot. Bonds7

About N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 53317959) has the molecular formula C25H25ClN6O3 and a molecular weight of 492.97 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID53317959
Molecular FormulaC25H25ClN6O3
Molecular Weight492.97 g/mol
Exact Mass492.17
IUPAC NameN-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2Cl)c1
InChIInChI=1S/C25H25ClN6O3/c1-3-22(33)28-19-5-4-6-20(15-19)35-23-21(26)16-27-25(30-23)29-18-9-7-17(8-10-18)24(34)32-13-11-31(2)12-14-32/h3-10,15-16H,1,11-14H2,2H3,(H,28,33)(H,27,29,30)
InChIKeyYXYLIPRUJOBPES-UHFFFAOYSA-N
XLogP4.18
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 53317959) is N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is YXYLIPRUJOBPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3/c1-3-22(33)28-19-5-4-6-20(15-19)35-23-21(26)16-27-25(30-23)29-18-9-7-17(8-10-18)24(34)32-13-11-31(2)12-14-32/h3-10,15-16H,1,11-14H2,2H3,(H,28,33)(H,27,29,30).
What are the key properties of N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 492.97 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 53317959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).