[3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

C25H28FN5O3 — CID 135543799

IUPAC[3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCCN4CCOCC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C25H28FN5O3/c1-16-3-5-18(20(26)13-16)24(33)17-4-6-22(32)19(14-17)21-15-23(30-25(27)29-21)28-7-2-8-31-9-11-34-12-10-31/h3-6,13-15,32H,2,7-12H2,1H3,(H3,27,28,29,30)
InChIKeyYDJFTZQGMRRRJX-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.24
Rot. Bonds8

About [3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

[3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135543799) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is [3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135543799
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name[3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCCN4CCOCC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C25H28FN5O3/c1-16-3-5-18(20(26)13-16)24(33)17-4-6-22(32)19(14-17)21-15-23(30-25(27)29-21)28-7-2-8-31-9-11-34-12-10-31/h3-6,13-15,32H,2,7-12H2,1H3,(H3,27,28,29,30)
InChIKeyYDJFTZQGMRRRJX-UHFFFAOYSA-N
XLogP3.24
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135543799) is [3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCCN4CCOCC4)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is YDJFTZQGMRRRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-16-3-5-18(20(26)13-16)24(33)17-4-6-22(32)19(14-17)21-15-23(30-25(27)29-21)28-7-2-8-31-9-11-34-12-10-31/h3-6,13-15,32H,2,7-12H2,1H3,(H3,27,28,29,30).
What are the key properties of [3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 465.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135543799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).