5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol

C24H27ClFN5O3 — CID 22060776

IUPAC5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol
SMILESCc1cc(Nc2ncc(F)c(Nc3ccc(OCCCN4CCOCC4)cc3)n2)c(Cl)cc1O
InChIInChI=1S/C24H27ClFN5O3/c1-16-13-21(19(25)14-22(16)32)29-24-27-15-20(26)23(30-24)28-17-3-5-18(6-4-17)34-10-2-7-31-8-11-33-12-9-31/h3-6,13-15,32H,2,7-12H2,1H3,(H2,27,28,29,30)
InChIKeyWSYQRSUVGWLTDU-UHFFFAOYSA-N
MW487.96 g/mol
LogP4.87
Rot. Bonds9

About 5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol

5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol (PubChem CID 22060776) has the molecular formula C24H27ClFN5O3 and a molecular weight of 487.96 g/mol. Its IUPAC name is 5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol
PubChem CID22060776
Molecular FormulaC24H27ClFN5O3
Molecular Weight487.96 g/mol
Exact Mass487.18
IUPAC Name5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol
SMILESCc1cc(Nc2ncc(F)c(Nc3ccc(OCCCN4CCOCC4)cc3)n2)c(Cl)cc1O
InChIInChI=1S/C24H27ClFN5O3/c1-16-13-21(19(25)14-22(16)32)29-24-27-15-20(26)23(30-24)28-17-3-5-18(6-4-17)34-10-2-7-31-8-11-33-12-9-31/h3-6,13-15,32H,2,7-12H2,1H3,(H2,27,28,29,30)
InChIKeyWSYQRSUVGWLTDU-UHFFFAOYSA-N
XLogP4.87
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2,4-Bis anilino pyrimidine deriv. 12
CID 6538995
2,4-Bis anilino pyrimidine deriv. 3
CID 6538987
2,4-Bis anilino pyrimidine deriv. 18
CID 6539001
{6-[(4-{3-Chloro-4-[(3-fluorobenzyl)oxy]anilino}-5-pyrimidinyl)ethynyl]-2-pyridinyl}methanol
CID 11576231
N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-methyl-5-(4-morpholinobut-1-ynyl)pyrimidin-4-amine
CID 11955434
2-[[2-[3-Chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44530123
6-Chloro-17-(2-pyrrolidin-1-ylethoxy)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene
CID 56946524
N-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475651
2,4-Bis anilino pyrimidine deriv. 13
CID 6538996
4,6 Bis anilino pyrimidine deriv. 13
CID 6539016
[(2-Chloro-5-Methylphenyl){6-[(4-{[(2r)-3-(Dimethylamino)-2-Hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-Yl}amino]acetonitrile
CID 9549254
2-(2-chloro-N-[6-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]-5-methylanilino)acetonitrile
CID 44415457

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol?
The IUPAC name of 5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol (CID 22060776) is 5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol.
What is the SMILES notation for 5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol?
The canonical SMILES for 5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol is Cc1cc(Nc2ncc(F)c(Nc3ccc(OCCCN4CCOCC4)cc3)n2)c(Cl)cc1O.
What is the InChIKey of 5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol?
The InChIKey is WSYQRSUVGWLTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-16-13-21(19(25)14-22(16)32)29-24-27-15-20(26)23(30-24)28-17-3-5-18(6-4-17)34-10-2-7-31-8-11-33-12-9-31/h3-6,13-15,32H,2,7-12H2,1H3,(H2,27,28,29,30).
What are the key properties of 5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol?
5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol has a molecular weight of 487.96 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenol is sourced from PubChem (CID 22060776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).