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

C29H28N6O2 — CID 71469142

IUPACN-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Nc2ccccc2)c1
InChIInChI=1S/C29H28N6O2/c1-2-27(36)32-24-10-6-7-21(19-24)28-26(31-22-8-4-3-5-9-22)20-30-29(34-28)33-23-11-13-25(14-12-23)35-15-17-37-18-16-35/h2-14,19-20,31H,1,15-18H2,(H,32,36)(H,30,33,34)
InChIKeyYFHHKUNBMWFJAX-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.59
Rot. Bonds8

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

N-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 71469142) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID71469142
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC NameN-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Nc2ccccc2)c1
InChIInChI=1S/C29H28N6O2/c1-2-27(36)32-24-10-6-7-21(19-24)28-26(31-22-8-4-3-5-9-22)20-30-29(34-28)33-23-11-13-25(14-12-23)35-15-17-37-18-16-35/h2-14,19-20,31H,1,15-18H2,(H,32,36)(H,30,33,34)
InChIKeyYFHHKUNBMWFJAX-UHFFFAOYSA-N
XLogP5.59
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 71469142) is N-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Nc2ccccc2)c1.
What is the InChIKey of N-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is YFHHKUNBMWFJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-2-27(36)32-24-10-6-7-21(19-24)28-26(31-22-8-4-3-5-9-22)20-30-29(34-28)33-23-11-13-25(14-12-23)35-15-17-37-18-16-35/h2-14,19-20,31H,1,15-18H2,(H,32,36)(H,30,33,34).
What are the key properties of N-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 492.58 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-anilino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 71469142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).