(2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone

C21H20F2N6O — CID 95821679

IUPAC(2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1F)N1CCC(Cc2cc(Nc3ncccn3)ncn2)CC1
InChIInChI=1S/C21H20F2N6O/c22-17-4-1-3-16(19(17)23)20(30)29-9-5-14(6-10-29)11-15-12-18(27-13-26-15)28-21-24-7-2-8-25-21/h1-4,7-8,12-14H,5-6,9-11H2,(H,24,25,26,27,28)
InChIKeyFTBOIINHEKEURO-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.38
Rot. Bonds5

About (2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone

(2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone (PubChem CID 95821679) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is (2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
PubChem CID95821679
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name(2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1F)N1CCC(Cc2cc(Nc3ncccn3)ncn2)CC1
InChIInChI=1S/C21H20F2N6O/c22-17-4-1-3-16(19(17)23)20(30)29-9-5-14(6-10-29)11-15-12-18(27-13-26-15)28-21-24-7-2-8-25-21/h1-4,7-8,12-14H,5-6,9-11H2,(H,24,25,26,27,28)
InChIKeyFTBOIINHEKEURO-UHFFFAOYSA-N
XLogP3.38
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone (CID 95821679) is (2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone is O=C(c1cccc(F)c1F)N1CCC(Cc2cc(Nc3ncccn3)ncn2)CC1.
What is the InChIKey of (2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is FTBOIINHEKEURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O/c22-17-4-1-3-16(19(17)23)20(30)29-9-5-14(6-10-29)11-15-12-18(27-13-26-15)28-21-24-7-2-8-25-21/h1-4,7-8,12-14H,5-6,9-11H2,(H,24,25,26,27,28).
What are the key properties of (2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone?
(2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 410.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 95821679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).