(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine

C23H24F2N8 — CID 121347734

IUPAC(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N4C[C@H](N)CC(F)(F)C4)n3)c2)cn1
InChIInChI=1S/C23H24F2N8/c1-31-11-17(8-28-31)15-4-3-5-16(6-15)21-27-10-20(18-9-29-32(2)12-18)22(30-21)33-13-19(26)7-23(24,25)14-33/h3-6,8-12,19H,7,13-14,26H2,1-2H3/t19-/m1/s1
InChIKeyMHPRLQWISRJHDD-LJQANCHMSA-N
MW450.50 g/mol
LogP3.12
Rot. Bonds4

About (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine

(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine (PubChem CID 121347734) has the molecular formula C23H24F2N8 and a molecular weight of 450.50 g/mol. Its IUPAC name is (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine
PubChem CID121347734
Molecular FormulaC23H24F2N8
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N4C[C@H](N)CC(F)(F)C4)n3)c2)cn1
InChIInChI=1S/C23H24F2N8/c1-31-11-17(8-28-31)15-4-3-5-16(6-15)21-27-10-20(18-9-29-32(2)12-18)22(30-21)33-13-19(26)7-23(24,25)14-33/h3-6,8-12,19H,7,13-14,26H2,1-2H3/t19-/m1/s1
InChIKeyMHPRLQWISRJHDD-LJQANCHMSA-N
XLogP3.12
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine?
The IUPAC name of (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine (CID 121347734) is (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine.
What is the SMILES notation for (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine?
The canonical SMILES for (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N4C[C@H](N)CC(F)(F)C4)n3)c2)cn1.
What is the InChIKey of (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine?
The InChIKey is MHPRLQWISRJHDD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24F2N8/c1-31-11-17(8-28-31)15-4-3-5-16(6-15)21-27-10-20(18-9-29-32(2)12-18)22(30-21)33-13-19(26)7-23(24,25)14-33/h3-6,8-12,19H,7,13-14,26H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine?
(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine has a molecular weight of 450.50 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine is sourced from PubChem (CID 121347734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).