(4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol

C21H28FN7O2 — CID 90184057

IUPAC(4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol
SMILESCC(C)n1c(CO)nc2cnc(Nc3ccnc(N4C[C@@H](F)[C@@H](O)C(C)(C)C4)n3)cc21
InChIInChI=1S/C21H28FN7O2/c1-12(2)29-15-7-17(24-8-14(15)25-18(29)10-30)26-16-5-6-23-20(27-16)28-9-13(22)19(31)21(3,4)11-28/h5-8,12-13,19,30-31H,9-11H2,1-4H3,(H,23,24,26,27)/t13-,19-/m1/s1
InChIKeyNSGGODYOSASIBN-BFUOFWGJSA-N
MW429.50 g/mol
LogP2.58
Rot. Bonds5

About (4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol

(4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol (PubChem CID 90184057) has the molecular formula C21H28FN7O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is (4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol
PubChem CID90184057
Molecular FormulaC21H28FN7O2
Molecular Weight429.50 g/mol
Exact Mass429.23
IUPAC Name(4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol
SMILESCC(C)n1c(CO)nc2cnc(Nc3ccnc(N4C[C@@H](F)[C@@H](O)C(C)(C)C4)n3)cc21
InChIInChI=1S/C21H28FN7O2/c1-12(2)29-15-7-17(24-8-14(15)25-18(29)10-30)26-16-5-6-23-20(27-16)28-9-13(22)19(31)21(3,4)11-28/h5-8,12-13,19,30-31H,9-11H2,1-4H3,(H,23,24,26,27)/t13-,19-/m1/s1
InChIKeyNSGGODYOSASIBN-BFUOFWGJSA-N
XLogP2.58
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol?
The IUPAC name of (4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol (CID 90184057) is (4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol.
What is the SMILES notation for (4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol?
The canonical SMILES for (4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol is CC(C)n1c(CO)nc2cnc(Nc3ccnc(N4C[C@@H](F)[C@@H](O)C(C)(C)C4)n3)cc21.
What is the InChIKey of (4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol?
The InChIKey is NSGGODYOSASIBN-BFUOFWGJSA-N. The full InChI is InChI=1S/C21H28FN7O2/c1-12(2)29-15-7-17(24-8-14(15)25-18(29)10-30)26-16-5-6-23-20(27-16)28-9-13(22)19(31)21(3,4)11-28/h5-8,12-13,19,30-31H,9-11H2,1-4H3,(H,23,24,26,27)/t13-,19-/m1/s1.
What are the key properties of (4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol?
(4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol has a molecular weight of 429.50 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 90184057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).