(3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol

C22H24N8O — CID 121357815

IUPAC(3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CNC[C@H]4O)n3)c2)cn1
InChIInChI=1S/C22H24N8O/c1-29-12-16(7-25-29)14-4-3-5-15(6-14)21-24-9-18(17-8-26-30(2)13-17)22(28-21)27-19-10-23-11-20(19)31/h3-9,12-13,19-20,23,31H,10-11H2,1-2H3,(H,24,27,28)/t19-,20-/m1/s1
InChIKeyGDGGJEQTJDVTTG-WOJBJXKFSA-N
MW416.49 g/mol
LogP1.69
Rot. Bonds5

About (3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol

(3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol (PubChem CID 121357815) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is (3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol
PubChem CID121357815
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name(3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CNC[C@H]4O)n3)c2)cn1
InChIInChI=1S/C22H24N8O/c1-29-12-16(7-25-29)14-4-3-5-15(6-14)21-24-9-18(17-8-26-30(2)13-17)22(28-21)27-19-10-23-11-20(19)31/h3-9,12-13,19-20,23,31H,10-11H2,1-2H3,(H,24,27,28)/t19-,20-/m1/s1
InChIKeyGDGGJEQTJDVTTG-WOJBJXKFSA-N
XLogP1.69
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol (CID 121357815) is (3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CNC[C@H]4O)n3)c2)cn1.
What is the InChIKey of (3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol?
The InChIKey is GDGGJEQTJDVTTG-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H24N8O/c1-29-12-16(7-25-29)14-4-3-5-15(6-14)21-24-9-18(17-8-26-30(2)13-17)22(28-21)27-19-10-23-11-20(19)31/h3-9,12-13,19-20,23,31H,10-11H2,1-2H3,(H,24,27,28)/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol?
(3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol has a molecular weight of 416.49 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pyrrolidin-3-ol is sourced from PubChem (CID 121357815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).