2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol

C24H29FN6O2 — CID 142680292

IUPAC2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol
SMILESCc1ccc(Nc2ccc(O)c(-c3cc(NCCCN4CCOCC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C24H29FN6O2/c1-16-3-5-20(19(25)13-16)28-17-4-6-22(32)18(14-17)21-15-23(30-24(26)29-21)27-7-2-8-31-9-11-33-12-10-31/h3-6,13-15,28,32H,2,7-12H2,1H3,(H3,26,27,29,30)
InChIKeyVFMQNESJVWDGGK-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.76
Rot. Bonds8

About 2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol

2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol (PubChem CID 142680292) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol.

Molecular Properties

Compound Name2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol
PubChem CID142680292
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol
SMILESCc1ccc(Nc2ccc(O)c(-c3cc(NCCCN4CCOCC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C24H29FN6O2/c1-16-3-5-20(19(25)13-16)28-17-4-6-22(32)18(14-17)21-15-23(30-24(26)29-21)27-7-2-8-31-9-11-33-12-10-31/h3-6,13-15,28,32H,2,7-12H2,1H3,(H3,26,27,29,30)
InChIKeyVFMQNESJVWDGGK-UHFFFAOYSA-N
XLogP3.76
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.76
H-Bond Donors ≤ 54
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-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol
CID 142680330
2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol
CID 142680334
2-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol
CID 135433099
4-(2-fluoro-4-methylanilino)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]phenol
CID 142680289
2-[4-(2-chloro-6-fluorophenyl)-6-(3-morpholin-4-ylpropylamino)-2-pyridinyl]phenol
CID 137306796
2-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]phenol
CID 3565841
6-methyl-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 67328297
4-N-(3-morpholin-4-ylpropyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126423060
2-fluoro-1-N-(4-morpholin-4-ylbutyl)benzene-1,4-diamine
CID 90022894
4-N-(2,5-dimethylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,5,6-triamine
CID 22547018
2-fluoro-4-methoxy-N-(3-morpholin-4-ylpropyl)aniline
CID 82538948
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107927013

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol?
The IUPAC name of 2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol (CID 142680292) is 2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol.
What is the SMILES notation for 2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol?
The canonical SMILES for 2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol is Cc1ccc(Nc2ccc(O)c(-c3cc(NCCCN4CCOCC4)nc(N)n3)c2)c(F)c1.
What is the InChIKey of 2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol?
The InChIKey is VFMQNESJVWDGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-16-3-5-20(19(25)13-16)28-17-4-6-22(32)18(14-17)21-15-23(30-24(26)29-21)27-7-2-8-31-9-11-33-12-10-31/h3-6,13-15,28,32H,2,7-12H2,1H3,(H3,26,27,29,30).
What are the key properties of 2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol?
2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol has a molecular weight of 452.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol is sourced from PubChem (CID 142680292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).