(2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one

C27H22FN7O — CID 90102502

IUPAC(2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1=C2C(=O)N(c3ccccc3)[C@@H](C(C)Nc3ncnc4[nH]cc(-c5ccccc5F)c34)N=C2N=C1
InChIInChI=1S/C27H22FN7O/c1-15-12-29-24-21(15)27(36)35(17-8-4-3-5-9-17)26(34-24)16(2)33-25-22-19(13-30-23(22)31-14-32-25)18-10-6-7-11-20(18)28/h3-14,16,26H,1-2H3,(H2,30,31,32,33)/t16?,26-/m0/s1
InChIKeyASNLCWVXOBEXOE-TZHIXCAUSA-N
MW479.52 g/mol
LogP4.74
Rot. Bonds5

About (2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one

(2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 90102502) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is (2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID90102502
Molecular FormulaC27H22FN7O
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC Name(2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1=C2C(=O)N(c3ccccc3)[C@@H](C(C)Nc3ncnc4[nH]cc(-c5ccccc5F)c34)N=C2N=C1
InChIInChI=1S/C27H22FN7O/c1-15-12-29-24-21(15)27(36)35(17-8-4-3-5-9-17)26(34-24)16(2)33-25-22-19(13-30-23(22)31-14-32-25)18-10-6-7-11-20(18)28/h3-14,16,26H,1-2H3,(H2,30,31,32,33)/t16?,26-/m0/s1
InChIKeyASNLCWVXOBEXOE-TZHIXCAUSA-N
XLogP4.74
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one
CID 90103384
5-(2-fluorophenyl)-N-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174765450
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one
CID 155191435
3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 118165975
3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one
CID 90064275
3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 87075371
3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 77436721
N-[4-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide
CID 129012441
3-[3-[4-[1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenol
CID 175291794
8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
CID 50905710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one (CID 90102502) is (2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one is CC1=C2C(=O)N(c3ccccc3)[C@@H](C(C)Nc3ncnc4[nH]cc(-c5ccccc5F)c34)N=C2N=C1.
What is the InChIKey of (2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is ASNLCWVXOBEXOE-TZHIXCAUSA-N. The full InChI is InChI=1S/C27H22FN7O/c1-15-12-29-24-21(15)27(36)35(17-8-4-3-5-9-17)26(34-24)16(2)33-25-22-19(13-30-23(22)31-14-32-25)18-10-6-7-11-20(18)28/h3-14,16,26H,1-2H3,(H2,30,31,32,33)/t16?,26-/m0/s1.
What are the key properties of (2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one?
(2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 479.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 90102502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).