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

C26H28ClN5O3 — CID 53325423

IUPACN-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C4CCCN(C)C4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C26H28ClN5O3/c1-4-24(33)29-19-8-5-9-20(14-19)35-25-21(27)15-28-26(31-25)30-22-11-10-17(13-23(22)34-3)18-7-6-12-32(2)16-18/h4-5,8-11,13-15,18H,1,6-7,12,16H2,2-3H3,(H,29,33)(H,28,30,31)
InChIKeyKDYFHVQTRZDZBU-UHFFFAOYSA-N
MW494.00 g/mol
LogP5.61
Rot. Bonds8

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

N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 53325423) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID53325423
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC NameN-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C4CCCN(C)C4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C26H28ClN5O3/c1-4-24(33)29-19-8-5-9-20(14-19)35-25-21(27)15-28-26(31-25)30-22-11-10-17(13-23(22)34-3)18-7-6-12-32(2)16-18/h4-5,8-11,13-15,18H,1,6-7,12,16H2,2-3H3,(H,29,33)(H,28,30,31)
InChIKeyKDYFHVQTRZDZBU-UHFFFAOYSA-N
XLogP5.61
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 55.61
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-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 53325423) is N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C4CCCN(C)C4)cc3OC)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is KDYFHVQTRZDZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-4-24(33)29-19-8-5-9-20(14-19)35-25-21(27)15-28-26(31-25)30-22-11-10-17(13-23(22)34-3)18-7-6-12-32(2)16-18/h4-5,8-11,13-15,18H,1,6-7,12,16H2,2-3H3,(H,29,33)(H,28,30,31).
What are the key properties of N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 494.00 g/mol, XLogP of 5.61, 8 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-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 53325423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).