[1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C21H27F2N5O2 — CID 133325726

IUPAC[1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1cc(NC2CCCN(c3ccc(OC(F)F)cc3)C2)ncn1
InChIInChI=1S/C21H27F2N5O2/c22-21(23)30-18-7-5-16(6-8-18)27-9-1-3-15(12-27)26-19-11-20(25-14-24-19)28-10-2-4-17(28)13-29/h5-8,11,14-15,17,21,29H,1-4,9-10,12-13H2,(H,24,25,26)
InChIKeyDIEXGPNURAAKMX-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.12
Rot. Bonds7

About [1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 133325726) has the molecular formula C21H27F2N5O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is [1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID133325726
Molecular FormulaC21H27F2N5O2
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name[1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1cc(NC2CCCN(c3ccc(OC(F)F)cc3)C2)ncn1
InChIInChI=1S/C21H27F2N5O2/c22-21(23)30-18-7-5-16(6-8-18)27-9-1-3-15(12-27)26-19-11-20(25-14-24-19)28-10-2-4-17(28)13-29/h5-8,11,14-15,17,21,29H,1-4,9-10,12-13H2,(H,24,25,26)
InChIKeyDIEXGPNURAAKMX-UHFFFAOYSA-N
XLogP3.12
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 95763811
3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile
CID 133296310
[(2R)-1-[6-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95764041
[(2R)-1-[6-[[(3R)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95758167
[(2R)-1-[6-[2-(4-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763864
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
[(2R)-1-[6-[[(1S,2R)-2-methylcyclopropyl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95764095
6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133325717
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133325708
[(2S)-1-[6-[(2-methoxy-4-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763890
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 133325736
[1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133297397

Frequently Asked Questions

What is the IUPAC name of [1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 133325726) is [1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is OCC1CCCN1c1cc(NC2CCCN(c3ccc(OC(F)F)cc3)C2)ncn1.
What is the InChIKey of [1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is DIEXGPNURAAKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O2/c22-21(23)30-18-7-5-16(6-8-18)27-9-1-3-15(12-27)26-19-11-20(25-14-24-19)28-10-2-4-17(28)13-29/h5-8,11,14-15,17,21,29H,1-4,9-10,12-13H2,(H,24,25,26).
What are the key properties of [1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 419.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 133325726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).