3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

C22H27N7O2 — CID 168771180

IUPAC3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILES[C-]#[N+]c1c(NCCc2cccc(CO[C@@H]3CCOC3)n2)nc2c(CC)c(C)nn2c1N
InChIInChI=1S/C22H27N7O2/c1-4-18-14(2)28-29-20(23)19(24-3)21(27-22(18)29)25-10-8-15-6-5-7-16(26-15)12-31-17-9-11-30-13-17/h5-7,17H,4,8-13,23H2,1-2H3,(H,25,27)/t17-/m1/s1
InChIKeyUYZUANBGBJQUSR-QGZVFWFLSA-N
MW421.51 g/mol
LogP3.09
Rot. Bonds8

About 3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 168771180) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID168771180
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILES[C-]#[N+]c1c(NCCc2cccc(CO[C@@H]3CCOC3)n2)nc2c(CC)c(C)nn2c1N
InChIInChI=1S/C22H27N7O2/c1-4-18-14(2)28-29-20(23)19(24-3)21(27-22(18)29)25-10-8-15-6-5-7-16(26-15)12-31-17-9-11-30-13-17/h5-7,17H,4,8-13,23H2,1-2H3,(H,25,27)/t17-/m1/s1
InChIKeyUYZUANBGBJQUSR-QGZVFWFLSA-N
XLogP3.09
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 168771180) is 3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine is [C-]#[N+]c1c(NCCc2cccc(CO[C@@H]3CCOC3)n2)nc2c(CC)c(C)nn2c1N.
What is the InChIKey of 3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is UYZUANBGBJQUSR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-4-18-14(2)28-29-20(23)19(24-3)21(27-22(18)29)25-10-8-15-6-5-7-16(26-15)12-31-17-9-11-30-13-17/h5-7,17H,4,8-13,23H2,1-2H3,(H,25,27)/t17-/m1/s1.
What are the key properties of 3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 421.51 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 168771180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).