[3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid

C18H24BrN5O4 — CID 118452758

IUPAC[3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid
SMILESO=C(O)N(CC1CCOC1)c1cc(N[C@H]2CCCC[C@H]2O)nc2c(Br)cnn12
InChIInChI=1S/C18H24BrN5O4/c19-12-8-20-24-16(23(18(26)27)9-11-5-6-28-10-11)7-15(22-17(12)24)21-13-3-1-2-4-14(13)25/h7-8,11,13-14,25H,1-6,9-10H2,(H,21,22)(H,26,27)/t11?,13-,14+/m0/s1
InChIKeyBJZZACXNLGBOSP-SBKAZOPESA-N
MW454.33 g/mol
LogP2.73
Rot. Bonds5

About [3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid

[3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid (PubChem CID 118452758) has the molecular formula C18H24BrN5O4 and a molecular weight of 454.33 g/mol. Its IUPAC name is [3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid
PubChem CID118452758
Molecular FormulaC18H24BrN5O4
Molecular Weight454.33 g/mol
Exact Mass453.10
IUPAC Name[3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid
SMILESO=C(O)N(CC1CCOC1)c1cc(N[C@H]2CCCC[C@H]2O)nc2c(Br)cnn12
InChIInChI=1S/C18H24BrN5O4/c19-12-8-20-24-16(23(18(26)27)9-11-5-6-28-10-11)7-15(22-17(12)24)21-13-3-1-2-4-14(13)25/h7-8,11,13-14,25H,1-6,9-10H2,(H,21,22)(H,26,27)/t11?,13-,14+/m0/s1
InChIKeyBJZZACXNLGBOSP-SBKAZOPESA-N
XLogP2.73
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid?
The IUPAC name of [3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid (CID 118452758) is [3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid.
What is the SMILES notation for [3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid?
The canonical SMILES for [3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid is O=C(O)N(CC1CCOC1)c1cc(N[C@H]2CCCC[C@H]2O)nc2c(Br)cnn12.
What is the InChIKey of [3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid?
The InChIKey is BJZZACXNLGBOSP-SBKAZOPESA-N. The full InChI is InChI=1S/C18H24BrN5O4/c19-12-8-20-24-16(23(18(26)27)9-11-5-6-28-10-11)7-15(22-17(12)24)21-13-3-1-2-4-14(13)25/h7-8,11,13-14,25H,1-6,9-10H2,(H,21,22)(H,26,27)/t11?,13-,14+/m0/s1.
What are the key properties of [3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid?
[3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid has a molecular weight of 454.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-(oxolan-3-ylmethyl)carbamic acid is sourced from PubChem (CID 118452758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).