trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol

C23H25N7O — CID 121357795

IUPACtrans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@@H]4O)n3)c2)cn1
InChIInChI=1S/C23H25N7O/c1-29-13-17(10-25-29)15-5-3-6-16(9-15)22-24-12-19(18-11-26-30(2)14-18)23(28-22)27-20-7-4-8-21(20)31/h3,5-6,9-14,20-21,31H,4,7-8H2,1-2H3,(H,24,27,28)/t20-,21-/m0/s1
InChIKeyUZXZVYGDNUGMGM-SFTDATJTSA-N
MW415.50 g/mol
LogP3.27
Rot. Bonds5

About trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol

trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol (PubChem CID 121357795) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol
PubChem CID121357795
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Nametrans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@@H]4O)n3)c2)cn1
InChIInChI=1S/C23H25N7O/c1-29-13-17(10-25-29)15-5-3-6-16(9-15)22-24-12-19(18-11-26-30(2)14-18)23(28-22)27-20-7-4-8-21(20)31/h3,5-6,9-14,20-21,31H,4,7-8H2,1-2H3,(H,24,27,28)/t20-,21-/m0/s1
InChIKeyUZXZVYGDNUGMGM-SFTDATJTSA-N
XLogP3.27
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol (CID 121357795) is trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@@H]4O)n3)c2)cn1.
What is the InChIKey of trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The InChIKey is UZXZVYGDNUGMGM-SFTDATJTSA-N. The full InChI is InChI=1S/C23H25N7O/c1-29-13-17(10-25-29)15-5-3-6-16(9-15)22-24-12-19(18-11-26-30(2)14-18)23(28-22)27-20-7-4-8-21(20)31/h3,5-6,9-14,20-21,31H,4,7-8H2,1-2H3,(H,24,27,28)/t20-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol?
trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 415.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 121357795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).