(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol

C25H29N7O2 — CID 121347794

IUPAC(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCCC[C@@H](O)[C@H]4O)n3)c2)cn1
InChIInChI=1S/C25H29N7O2/c1-31-14-18(11-27-31)16-6-5-7-17(10-16)24-26-13-20(19-12-28-32(2)15-19)25(30-24)29-21-8-3-4-9-22(33)23(21)34/h5-7,10-15,21-23,33-34H,3-4,8-9H2,1-2H3,(H,26,29,30)/t21-,22+,23-/m0/s1
InChIKeyJGAOGPNHVTXBLP-ZRBLBEILSA-N
MW459.55 g/mol
LogP3.02
Rot. Bonds5

About (1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol

(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol (PubChem CID 121347794) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol
PubChem CID121347794
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCCC[C@@H](O)[C@H]4O)n3)c2)cn1
InChIInChI=1S/C25H29N7O2/c1-31-14-18(11-27-31)16-6-5-7-17(10-16)24-26-13-20(19-12-28-32(2)15-19)25(30-24)29-21-8-3-4-9-22(33)23(21)34/h5-7,10-15,21-23,33-34H,3-4,8-9H2,1-2H3,(H,26,29,30)/t21-,22+,23-/m0/s1
InChIKeyJGAOGPNHVTXBLP-ZRBLBEILSA-N
XLogP3.02
TPSA113.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol?
The IUPAC name of (1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol (CID 121347794) is (1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol.
What is the SMILES notation for (1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol?
The canonical SMILES for (1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCCC[C@@H](O)[C@H]4O)n3)c2)cn1.
What is the InChIKey of (1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol?
The InChIKey is JGAOGPNHVTXBLP-ZRBLBEILSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-31-14-18(11-27-31)16-6-5-7-17(10-16)24-26-13-20(19-12-28-32(2)15-19)25(30-24)29-21-8-3-4-9-22(33)23(21)34/h5-7,10-15,21-23,33-34H,3-4,8-9H2,1-2H3,(H,26,29,30)/t21-,22+,23-/m0/s1.
What are the key properties of (1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol?
(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol has a molecular weight of 459.55 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol is sourced from PubChem (CID 121347794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).