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

C26H22F3N5O — CID 150766461

IUPAC2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol
SMILESCc1cc(-c2ccccc2)c([C@H](C)Nc2ncnc3[nH]cc(-c4cc(C(F)(F)F)ccc4O)c23)[nH]1
InChIInChI=1S/C26H22F3N5O/c1-14-10-18(16-6-4-3-5-7-16)23(33-14)15(2)34-25-22-20(12-30-24(22)31-13-32-25)19-11-17(26(27,28)29)8-9-21(19)35/h3-13,15,33,35H,1-2H3,(H2,30,31,32,34)/t15-/m0/s1
InChIKeyJYXVCNVZGKOSFV-HNNXBMFYSA-N
MW477.49 g/mol
LogP6.83
Rot. Bonds5

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

2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol (PubChem CID 150766461) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol
PubChem CID150766461
Molecular FormulaC26H22F3N5O
Molecular Weight477.49 g/mol
Exact Mass477.18
IUPAC Name2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol
SMILESCc1cc(-c2ccccc2)c([C@H](C)Nc2ncnc3[nH]cc(-c4cc(C(F)(F)F)ccc4O)c23)[nH]1
InChIInChI=1S/C26H22F3N5O/c1-14-10-18(16-6-4-3-5-7-16)23(33-14)15(2)34-25-22-20(12-30-24(22)31-13-32-25)19-11-17(26(27,28)29)8-9-21(19)35/h3-13,15,33,35H,1-2H3,(H2,30,31,32,34)/t15-/m0/s1
InChIKeyJYXVCNVZGKOSFV-HNNXBMFYSA-N
XLogP6.83
TPSA89.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol (CID 150766461) is 2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol is Cc1cc(-c2ccccc2)c([C@H](C)Nc2ncnc3[nH]cc(-c4cc(C(F)(F)F)ccc4O)c23)[nH]1.
What is the InChIKey of 2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol?
The InChIKey is JYXVCNVZGKOSFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22F3N5O/c1-14-10-18(16-6-4-3-5-7-16)23(33-14)15(2)34-25-22-20(12-30-24(22)31-13-32-25)19-11-17(26(27,28)29)8-9-21(19)35/h3-13,15,33,35H,1-2H3,(H2,30,31,32,34)/t15-/m0/s1.
What are the key properties of 2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol?
2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol has a molecular weight of 477.49 g/mol, XLogP of 6.83, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S)-1-(5-methyl-3-phenyl-1H-pyrrol-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 150766461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).