N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide

C25H23ClN6O2 — CID 171725392

IUPACN-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(ccn2-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
InChIInChI=1S/C25H23ClN6O2/c1-2-23(33)28-19-5-8-22-17(15-19)9-10-32(22)24-21(26)16-27-25(30-24)29-18-3-6-20(7-4-18)31-11-13-34-14-12-31/h2-10,15-16H,1,11-14H2,(H,28,33)(H,27,29,30)
InChIKeyMUXZYMMAYJQAKU-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.78
Rot. Bonds6

About N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide

N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide (PubChem CID 171725392) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
PubChem CID171725392
Molecular FormulaC25H23ClN6O2
Molecular Weight474.95 g/mol
Exact Mass474.16
IUPAC NameN-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(ccn2-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
InChIInChI=1S/C25H23ClN6O2/c1-2-23(33)28-19-5-8-22-17(15-19)9-10-32(22)24-21(26)16-27-25(30-24)29-18-3-6-20(7-4-18)31-11-13-34-14-12-31/h2-10,15-16H,1,11-14H2,(H,28,33)(H,27,29,30)
InChIKeyMUXZYMMAYJQAKU-UHFFFAOYSA-N
XLogP4.78
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.78
H-Bond Donors ≤ 52
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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Related Compounds

N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 164911818
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911607
N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616667
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[2-[7-fluoro-2-(4-morpholin-4-ylanilino)quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162939
N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911770
N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911621

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide (CID 171725392) is N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(ccn2-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1.
What is the InChIKey of N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide?
The InChIKey is MUXZYMMAYJQAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-2-23(33)28-19-5-8-22-17(15-19)9-10-32(22)24-21(26)16-27-25(30-24)29-18-3-6-20(7-4-18)31-11-13-34-14-12-31/h2-10,15-16H,1,11-14H2,(H,28,33)(H,27,29,30).
What are the key properties of N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide?
N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide has a molecular weight of 474.95 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 171725392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).