4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide

C20H20BrFN8O — CID 67371261

IUPAC4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccccn2)cc1NC1CCN(c2ncc(Br)cn2)C[C@H]1F
InChIInChI=1S/C20H20BrFN8O/c21-12-8-26-20(27-9-12)30-6-4-15(14(22)11-30)28-16-7-18(25-10-13(16)19(23)31)29-17-3-1-2-5-24-17/h1-3,5,7-10,14-15H,4,6,11H2,(H2,23,31)(H2,24,25,28,29)/t14-,15?/m1/s1
InChIKeyGYSDYEYHAHQQQS-GICMACPYSA-N
MW487.34 g/mol
LogP2.90
Rot. Bonds6

About 4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide

4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide (PubChem CID 67371261) has the molecular formula C20H20BrFN8O and a molecular weight of 487.34 g/mol. Its IUPAC name is 4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide
PubChem CID67371261
Molecular FormulaC20H20BrFN8O
Molecular Weight487.34 g/mol
Exact Mass486.09
IUPAC Name4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccccn2)cc1NC1CCN(c2ncc(Br)cn2)C[C@H]1F
InChIInChI=1S/C20H20BrFN8O/c21-12-8-26-20(27-9-12)30-6-4-15(14(22)11-30)28-16-7-18(25-10-13(16)19(23)31)29-17-3-1-2-5-24-17/h1-3,5,7-10,14-15H,4,6,11H2,(H2,23,31)(H2,24,25,28,29)/t14-,15?/m1/s1
InChIKeyGYSDYEYHAHQQQS-GICMACPYSA-N
XLogP2.90
TPSA121.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide (CID 67371261) is 4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide is NC(=O)c1cnc(Nc2ccccn2)cc1NC1CCN(c2ncc(Br)cn2)C[C@H]1F.
What is the InChIKey of 4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide?
The InChIKey is GYSDYEYHAHQQQS-GICMACPYSA-N. The full InChI is InChI=1S/C20H20BrFN8O/c21-12-8-26-20(27-9-12)30-6-4-15(14(22)11-30)28-16-7-18(25-10-13(16)19(23)31)29-17-3-1-2-5-24-17/h1-3,5,7-10,14-15H,4,6,11H2,(H2,23,31)(H2,24,25,28,29)/t14-,15?/m1/s1.
What are the key properties of 4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide?
4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide has a molecular weight of 487.34 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-1-(5-bromopyrimidin-2-yl)-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 67371261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).