(1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C23H23ClFN5O4 — CID 138980598

IUPAC(1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COC[C@@H](C2)C3Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)CC1
InChIInChI=1S/C23H23ClFN5O4/c1-23(4-5-23)34-22(31)30-8-14-10-32-11-15(9-30)19(14)33-21-18(25)20(27-12-28-21)29-17-3-2-13(7-26)6-16(17)24/h2-3,6,12,14-15,19H,4-5,8-11H2,1H3,(H,27,28,29)/t14-,15?,19?/m1/s1
InChIKeyGGGQAINRVWEOJV-TZGCNFNXSA-N
MW487.92 g/mol
LogP3.90
Rot. Bonds5

About (1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 138980598) has the molecular formula C23H23ClFN5O4 and a molecular weight of 487.92 g/mol. Its IUPAC name is (1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID138980598
Molecular FormulaC23H23ClFN5O4
Molecular Weight487.92 g/mol
Exact Mass487.14
IUPAC Name(1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COC[C@@H](C2)C3Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)CC1
InChIInChI=1S/C23H23ClFN5O4/c1-23(4-5-23)34-22(31)30-8-14-10-32-11-15(9-30)19(14)33-21-18(25)20(27-12-28-21)29-17-3-2-13(7-26)6-16(17)24/h2-3,6,12,14-15,19H,4-5,8-11H2,1H3,(H,27,28,29)/t14-,15?,19?/m1/s1
InChIKeyGGGQAINRVWEOJV-TZGCNFNXSA-N
XLogP3.90
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 77398060
(1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 91274637
2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567635
1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 46939913
tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 70843808
(1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 88567403
(1-methylcyclopropyl) 9-[6-(2,6-dichloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567536
(1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 89177935
(1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567534
(1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 91289655
tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 58414709
(1-methylcyclopropyl) 9-[6-(2-fluoro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567472

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 138980598) is (1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COC[C@@H](C2)C3Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is GGGQAINRVWEOJV-TZGCNFNXSA-N. The full InChI is InChI=1S/C23H23ClFN5O4/c1-23(4-5-23)34-22(31)30-8-14-10-32-11-15(9-30)19(14)33-21-18(25)20(27-12-28-21)29-17-3-2-13(7-26)6-16(17)24/h2-3,6,12,14-15,19H,4-5,8-11H2,1H3,(H,27,28,29)/t14-,15?,19?/m1/s1.
What are the key properties of (1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 487.92 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 138980598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).