cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C19H24FN7O2 — CID 155547916

IUPACcyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1CC1)N1[C@@H]2CC[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
InChIInChI=1S/C19H24FN7O2/c20-16-8-21-19(23-13-7-22-26(9-13)5-6-28)24-17(16)25-10-14-3-4-15(11-25)27(14)18(29)12-1-2-12/h7-9,12,14-15,28H,1-6,10-11H2,(H,21,23,24)/t14-,15-/m1/s1
InChIKeyACZJULCKNQAJHZ-HUUCEWRRSA-N
MW401.45 g/mol
LogP1.14
Rot. Bonds6

About cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 155547916) has the molecular formula C19H24FN7O2 and a molecular weight of 401.45 g/mol. Its IUPAC name is cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID155547916
Molecular FormulaC19H24FN7O2
Molecular Weight401.45 g/mol
Exact Mass401.20
IUPAC Namecyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1CC1)N1[C@@H]2CC[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
InChIInChI=1S/C19H24FN7O2/c20-16-8-21-19(23-13-7-22-26(9-13)5-6-28)24-17(16)25-10-14-3-4-15(11-25)27(14)18(29)12-1-2-12/h7-9,12,14-15,28H,1-6,10-11H2,(H,21,23,24)/t14-,15-/m1/s1
InChIKeyACZJULCKNQAJHZ-HUUCEWRRSA-N
XLogP1.14
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 155547916) is cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(C1CC1)N1[C@@H]2CC[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2.
What is the InChIKey of cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is ACZJULCKNQAJHZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H24FN7O2/c20-16-8-21-19(23-13-7-22-26(9-13)5-6-28)24-17(16)25-10-14-3-4-15(11-25)27(14)18(29)12-1-2-12/h7-9,12,14-15,28H,1-6,10-11H2,(H,21,23,24)/t14-,15-/m1/s1.
What are the key properties of cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 401.45 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 155547916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).