N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C24H25ClN6O2 — CID 118475611

IUPACN-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)cc1
InChIInChI=1S/C24H25ClN6O2/c1-2-22(32)28-18-5-3-17(4-6-18)15-26-23-21(25)16-27-24(30-23)29-19-7-9-20(10-8-19)31-11-13-33-14-12-31/h2-10,16H,1,11-15H2,(H,28,32)(H2,26,27,29,30)
InChIKeyHCBBGPUNMIUVCZ-UHFFFAOYSA-N
MW464.96 g/mol
LogP4.45
Rot. Bonds8

About N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475611) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475611
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC NameN-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)cc1
InChIInChI=1S/C24H25ClN6O2/c1-2-22(32)28-18-5-3-17(4-6-18)15-26-23-21(25)16-27-24(30-23)29-19-7-9-20(10-8-19)31-11-13-33-14-12-31/h2-10,16H,1,11-15H2,(H,28,32)(H2,26,27,29,30)
InChIKeyHCBBGPUNMIUVCZ-UHFFFAOYSA-N
XLogP4.45
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 54.45
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-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475611) is N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)cc1.
What is the InChIKey of N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is HCBBGPUNMIUVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-2-22(32)28-18-5-3-17(4-6-18)15-26-23-21(25)16-27-24(30-23)29-19-7-9-20(10-8-19)31-11-13-33-14-12-31/h2-10,16H,1,11-15H2,(H,28,32)(H2,26,27,29,30).
What are the key properties of N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 464.96 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).