N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C19H20F3N5O — CID 11502019

IUPACN-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFc1cccc(F)c1[C@H](F)COC1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C19H20F3N5O/c20-14-2-1-3-15(21)17(14)16(22)9-28-12-6-4-11(5-7-12)26-18-13-8-25-27-19(13)24-10-23-18/h1-3,8,10-12,16H,4-7,9H2,(H2,23,24,25,26,27)/t11?,12?,16-/m1/s1
InChIKeyBHFXYVPDAQZLFM-ZEPSKSRBSA-N
MW391.40 g/mol
LogP4.08
Rot. Bonds6

About N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 11502019) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID11502019
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC NameN-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFc1cccc(F)c1[C@H](F)COC1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C19H20F3N5O/c20-14-2-1-3-15(21)17(14)16(22)9-28-12-6-4-11(5-7-12)26-18-13-8-25-27-19(13)24-10-23-18/h1-3,8,10-12,16H,4-7,9H2,(H2,23,24,25,26,27)/t11?,12?,16-/m1/s1
InChIKeyBHFXYVPDAQZLFM-ZEPSKSRBSA-N
XLogP4.08
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 11502019) is N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is Fc1cccc(F)c1[C@H](F)COC1CCC(Nc2ncnc3[nH]ncc23)CC1.
What is the InChIKey of N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is BHFXYVPDAQZLFM-ZEPSKSRBSA-N. The full InChI is InChI=1S/C19H20F3N5O/c20-14-2-1-3-15(21)17(14)16(22)9-28-12-6-4-11(5-7-12)26-18-13-8-25-27-19(13)24-10-23-18/h1-3,8,10-12,16H,4-7,9H2,(H2,23,24,25,26,27)/t11?,12?,16-/m1/s1.
What are the key properties of N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 391.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-(2,6-difluorophenyl)-2-fluoroethoxy]cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11502019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).