2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol

C23H23FN4O2 — CID 53239093

IUPAC2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol
SMILESCc1cccc(-n2cc(-c3ccc(F)cc3)c3c(NC(C)(CO)CO)ncnc32)c1
InChIInChI=1S/C23H23FN4O2/c1-15-4-3-5-18(10-15)28-11-19(16-6-8-17(24)9-7-16)20-21(25-14-26-22(20)28)27-23(2,12-29)13-30/h3-11,14,29-30H,12-13H2,1-2H3,(H,25,26,27)
InChIKeyYLJBKSPDPWTUTH-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.69
Rot. Bonds6

About 2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol

2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol (PubChem CID 53239093) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol
PubChem CID53239093
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol
SMILESCc1cccc(-n2cc(-c3ccc(F)cc3)c3c(NC(C)(CO)CO)ncnc32)c1
InChIInChI=1S/C23H23FN4O2/c1-15-4-3-5-18(10-15)28-11-19(16-6-8-17(24)9-7-16)20-21(25-14-26-22(20)28)27-23(2,12-29)13-30/h3-11,14,29-30H,12-13H2,1-2H3,(H,25,26,27)
InChIKeyYLJBKSPDPWTUTH-UHFFFAOYSA-N
XLogP3.69
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluorophenyl)-N-(2-methoxyethyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46240544
5-(4-chlorophenyl)-N-(2-methoxyethyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46240852
N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4558589
7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 4188829
5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241689
5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241474
N-(2,3-dihydrothiophen-5-ylmethyl)-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 163681806
N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 59363572
5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241383
7-(4-fluorophenyl)-N-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3375228
7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241291
7-(4-fluorophenyl)-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3391969

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol (CID 53239093) is 2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol is Cc1cccc(-n2cc(-c3ccc(F)cc3)c3c(NC(C)(CO)CO)ncnc32)c1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol?
The InChIKey is YLJBKSPDPWTUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-15-4-3-5-18(10-15)28-11-19(16-6-8-17(24)9-7-16)20-21(25-14-26-22(20)28)27-23(2,12-29)13-30/h3-11,14,29-30H,12-13H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol?
2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol has a molecular weight of 406.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 53239093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).