5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine

C22H30F2N6 — CID 167267179

IUPAC5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine
SMILESCC(F)(F)c1cc(Nc2ncc(C3CCN(CC4CCCC4)CC3)c(N)n2)ccn1
InChIInChI=1S/C22H30F2N6/c1-22(23,24)19-12-17(6-9-26-19)28-21-27-13-18(20(25)29-21)16-7-10-30(11-8-16)14-15-4-2-3-5-15/h6,9,12-13,15-16H,2-5,7-8,10-11,14H2,1H3,(H3,25,26,27,28,29)
InChIKeyMOTLCWXTPWZINO-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.68
Rot. Bonds6

About 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine

5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 167267179) has the molecular formula C22H30F2N6 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine
PubChem CID167267179
Molecular FormulaC22H30F2N6
Molecular Weight416.52 g/mol
Exact Mass416.25
IUPAC Name5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine
SMILESCC(F)(F)c1cc(Nc2ncc(C3CCN(CC4CCCC4)CC3)c(N)n2)ccn1
InChIInChI=1S/C22H30F2N6/c1-22(23,24)19-12-17(6-9-26-19)28-21-27-13-18(20(25)29-21)16-7-10-30(11-8-16)14-15-4-2-3-5-15/h6,9,12-13,15-16H,2-5,7-8,10-11,14H2,1H3,(H3,25,26,27,28,29)
InChIKeyMOTLCWXTPWZINO-UHFFFAOYSA-N
XLogP4.68
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine (CID 167267179) is 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine is CC(F)(F)c1cc(Nc2ncc(C3CCN(CC4CCCC4)CC3)c(N)n2)ccn1.
What is the InChIKey of 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is MOTLCWXTPWZINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N6/c1-22(23,24)19-12-17(6-9-26-19)28-21-27-13-18(20(25)29-21)16-7-10-30(11-8-16)14-15-4-2-3-5-15/h6,9,12-13,15-16H,2-5,7-8,10-11,14H2,1H3,(H3,25,26,27,28,29).
What are the key properties of 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine?
5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 416.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-N-[2-(1,1-difluoroethyl)-4-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167267179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).