N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C29H34N6O4 — CID 139490088

IUPACN-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2N2CCOCC2)c1
InChIInChI=1S/C29H34N6O4/c1-2-27(36)31-24-4-3-5-25(20-24)39-28-26(35-14-18-38-19-15-35)21-30-29(33-28)32-23-8-6-22(7-9-23)10-11-34-12-16-37-17-13-34/h2-9,20-21H,1,10-19H2,(H,31,36)(H,30,32,33)
InChIKeyNYEBIRYKRGPMSD-UHFFFAOYSA-N
MW530.63 g/mol
LogP3.85
Rot. Bonds10

About N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 139490088) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID139490088
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC NameN-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2N2CCOCC2)c1
InChIInChI=1S/C29H34N6O4/c1-2-27(36)31-24-4-3-5-25(20-24)39-28-26(35-14-18-38-19-15-35)21-30-29(33-28)32-23-8-6-22(7-9-23)10-11-34-12-16-37-17-13-34/h2-9,20-21H,1,10-19H2,(H,31,36)(H,30,32,33)
InChIKeyNYEBIRYKRGPMSD-UHFFFAOYSA-N
XLogP3.85
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 139490088) is N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2N2CCOCC2)c1.
What is the InChIKey of N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is NYEBIRYKRGPMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-2-27(36)31-24-4-3-5-25(20-24)39-28-26(35-14-18-38-19-15-35)21-30-29(33-28)32-23-8-6-22(7-9-23)10-11-34-12-16-37-17-13-34/h2-9,20-21H,1,10-19H2,(H,31,36)(H,30,32,33).
What are the key properties of N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 530.63 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 139490088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).